1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea

C17H19ClN2OS — CID 134097370

IUPAC1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2OS/c1-17(2,3)20-16(22)19-13-6-10-15(11-7-13)21-14-8-4-12(18)5-9-14/h4-11H,1-3H3,(H2,19,20,22)
InChIKeyHDDGRIAPMDUKOC-UHFFFAOYSA-N
MW334.87 g/mol
LogP5.22
Rot. Bonds3

About 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea

1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea (PubChem CID 134097370) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea
PubChem CID134097370
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClN2OS/c1-17(2,3)20-16(22)19-13-6-10-15(11-7-13)21-14-8-4-12(18)5-9-14/h4-11H,1-3H3,(H2,19,20,22)
InChIKeyHDDGRIAPMDUKOC-UHFFFAOYSA-N
XLogP5.22
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.87
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
1-tert-butyl-3-[6-(4-chlorophenoxy)-2,4-di(propan-2-yl)-3-pyridinyl]thiourea
CID 19979380
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea
CID 11726317
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
CID 8619679
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
CID 9425491
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea
CID 87653917

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea (CID 134097370) is 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea is CC(C)(C)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea?
The InChIKey is HDDGRIAPMDUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-17(2,3)20-16(22)19-13-6-10-15(11-7-13)21-14-8-4-12(18)5-9-14/h4-11H,1-3H3,(H2,19,20,22).
What are the key properties of 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea?
1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea has a molecular weight of 334.87 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea is sourced from PubChem (CID 134097370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).