3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea

C15H19Cl3N2S — CID 134087727

IUPAC3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(CC1CC1(Cl)Cl)C(C)C
InChIInChI=1S/C15H19Cl3N2S/c1-9(2)20(8-11-7-15(11,17)18)14(21)19-13-5-4-12(16)6-10(13)3/h4-6,9,11H,7-8H2,1-3H3,(H,19,21)
InChIKeyOFWIIOVXJNEODZ-UHFFFAOYSA-N
MW365.76 g/mol
LogP5.25
Rot. Bonds4

About 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea

3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea (PubChem CID 134087727) has the molecular formula C15H19Cl3N2S and a molecular weight of 365.76 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea
PubChem CID134087727
Molecular FormulaC15H19Cl3N2S
Molecular Weight365.76 g/mol
Exact Mass364.03
IUPAC Name3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(CC1CC1(Cl)Cl)C(C)C
InChIInChI=1S/C15H19Cl3N2S/c1-9(2)20(8-11-7-15(11,17)18)14(21)19-13-5-4-12(16)6-10(13)3/h4-6,9,11H,7-8H2,1-3H3,(H,19,21)
InChIKeyOFWIIOVXJNEODZ-UHFFFAOYSA-N
XLogP5.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.76
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea
CID 54185500
3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
CID 71846065
N-(4-chloro-2-methylphenyl)-2-(dimethylamino)acetamide
CID 25250427
N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107
1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 134112958
3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 4616878
N-(4-chloro-2-methylphenyl)-N'-propan-2-ylpropanediamide
CID 108940886
2-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 9053133
N'-butan-2-yl-N-(4-chloro-2-methylphenyl)propanediamide
CID 108941850
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
N-(4-chloro-2-methylphenyl)-2,2-difluoroacetamide
CID 103605147
N-(4-chloro-2-methylphenyl)-3-[cyclopropyl(methylsulfonyl)amino]propanamide
CID 113136363

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea (CID 134087727) is 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea is Cc1cc(Cl)ccc1NC(=S)N(CC1CC1(Cl)Cl)C(C)C.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea?
The InChIKey is OFWIIOVXJNEODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2S/c1-9(2)20(8-11-7-15(11,17)18)14(21)19-13-5-4-12(16)6-10(13)3/h4-6,9,11H,7-8H2,1-3H3,(H,19,21).
What are the key properties of 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea?
3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea has a molecular weight of 365.76 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea is sourced from PubChem (CID 134087727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).