1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C36H49Cl5N6O3S3 — CID 157086606

IUPAC1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cc(Cl)cc(Cl)c1O.CC(C)(C)NC(=S)Nc1cc(Cl)cc(Cl)c1O.CC(C)NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C15H22Cl2N2OS.C11H14Cl2N2OS.C10H13ClN2OS/c1-14(2,3)8-15(4,5)19-13(21)18-11-7-9(16)6-10(17)12(11)20;1-11(2,3)15-10(17)14-8-5-6(12)4-7(13)9(8)16;1-6(2)12-10(15)13-8-5-7(11)3-4-9(8)14/h6-7,20H,8H2,1-5H3,(H2,18,19,21);4-5,16H,1-3H3,(H2,14,15,17);3-6,14H,1-2H3,(H2,12,13,15)
InChIKeyAEDVMDASUKZRSU-UHFFFAOYSA-N
MW887.29 g/mol
LogP11.72
Rot. Bonds6

About 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 157086606) has the molecular formula C36H49Cl5N6O3S3 and a molecular weight of 887.29 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID157086606
Molecular FormulaC36H49Cl5N6O3S3
Molecular Weight887.29 g/mol
Exact Mass884.15
IUPAC Name1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1cc(Cl)cc(Cl)c1O.CC(C)(C)NC(=S)Nc1cc(Cl)cc(Cl)c1O.CC(C)NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C15H22Cl2N2OS.C11H14Cl2N2OS.C10H13ClN2OS/c1-14(2,3)8-15(4,5)19-13(21)18-11-7-9(16)6-10(17)12(11)20;1-11(2,3)15-10(17)14-8-5-6(12)4-7(13)9(8)16;1-6(2)12-10(15)13-8-5-7(11)3-4-9(8)14/h6-7,20H,8H2,1-5H3,(H2,18,19,21);4-5,16H,1-3H3,(H2,14,15,17);3-6,14H,1-2H3,(H2,12,13,15)
InChIKeyAEDVMDASUKZRSU-UHFFFAOYSA-N
XLogP11.72
TPSA132.87 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.29
LogP ≤ 511.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 160848940
1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea
CID 87653917
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 87655608
1-tert-butyl-3-(3-chloro-4-hydroxyphenyl)thiourea;1-(3-chloro-4-hydroxyphenyl)-3-(4-chlorophenyl)thiourea;1-(3-chloro-4-hydroxyphenyl)-3-(cyclohexylmethyl)thiourea;1-(3-chloro-4-hydroxyphenyl)-3-(3,5-dichlorophenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3-chloro-4-hydroxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea;1-(3-chloro-4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea;1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 173222521
1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea
CID 87656027
1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17276890
1-tert-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]thiourea
CID 87655541
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676369
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxyethyl)thiourea
CID 124749200
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 87654899

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 157086606) is 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1cc(Cl)cc(Cl)c1O.CC(C)(C)NC(=S)Nc1cc(Cl)cc(Cl)c1O.CC(C)NC(=S)Nc1cc(Cl)ccc1O.
What is the InChIKey of 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is AEDVMDASUKZRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2OS.C11H14Cl2N2OS.C10H13ClN2OS/c1-14(2,3)8-15(4,5)19-13(21)18-11-7-9(16)6-10(17)12(11)20;1-11(2,3)15-10(17)14-8-5-6(12)4-7(13)9(8)16;1-6(2)12-10(15)13-8-5-7(11)3-4-9(8)14/h6-7,20H,8H2,1-5H3,(H2,18,19,21);4-5,16H,1-3H3,(H2,14,15,17);3-6,14H,1-2H3,(H2,12,13,15).
What are the key properties of 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 887.29 g/mol, XLogP of 11.72, 6 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 157086606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).