3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea

C17H18ClN3S — CID 17132518

IUPAC3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(Cl)c(NC(=S)N(Cc2cccnc2)C2CC2)c1
InChIInChI=1S/C17H18ClN3S/c1-12-4-7-15(18)16(9-12)20-17(22)21(14-5-6-14)11-13-3-2-8-19-10-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,20,22)
InChIKeyIXKDQHWHMGSTMW-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.40
Rot. Bonds4

About 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea

3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17132518) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17132518
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(Cl)c(NC(=S)N(Cc2cccnc2)C2CC2)c1
InChIInChI=1S/C17H18ClN3S/c1-12-4-7-15(18)16(9-12)20-17(22)21(14-5-6-14)11-13-3-2-8-19-10-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,20,22)
InChIKeyIXKDQHWHMGSTMW-UHFFFAOYSA-N
XLogP4.40
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264
3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17376961
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 3499809
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
2-chloro-N-cyclopropyl-5-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 91767645
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 22781147
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4519202
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
N-(4-chlorophenyl)-N'-cyclopropyl-N'-(pyridin-3-ylmethyl)oxamide
CID 75493389
3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea (CID 17132518) is 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea is Cc1ccc(Cl)c(NC(=S)N(Cc2cccnc2)C2CC2)c1.
What is the InChIKey of 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is IXKDQHWHMGSTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-12-4-7-15(18)16(9-12)20-17(22)21(14-5-6-14)11-13-3-2-8-19-10-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,20,22).
What are the key properties of 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea?
3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 331.87 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17132518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).