3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea

C17H18ClN3OS — CID 17382595

IUPAC3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C17H18ClN3OS/c1-22-16-10-12(18)5-8-15(16)20-17(23)21(14-6-7-14)11-13-4-2-3-9-19-13/h2-5,8-10,14H,6-7,11H2,1H3,(H,20,23)
InChIKeyUSSKMCLOTXJXGE-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.11
Rot. Bonds5

About 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea

3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 17382595) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
PubChem CID17382595
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C17H18ClN3OS/c1-22-16-10-12(18)5-8-15(16)20-17(23)21(14-6-7-14)11-13-4-2-3-9-19-13/h2-5,8-10,14H,6-7,11H2,1H3,(H,20,23)
InChIKeyUSSKMCLOTXJXGE-UHFFFAOYSA-N
XLogP4.11
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4049606
3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3469414
1-(4-chloro-2-methoxyphenyl)-3-pyridin-2-ylurea
CID 51062921
1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 3421274
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4617963
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616
3-(4-chlorophenyl)-1-cyclopentyl-1-(pyridin-2-ylmethyl)urea
CID 150027753
N-cyclopropyl-N-(pyridin-2-ylmethyl)propanamide
CID 60668331
ethyl N-cyclopropyl-N-(pyridin-2-ylmethyl)carbamate
CID 60665020

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea (CID 17382595) is 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea is COc1cc(Cl)ccc1NC(=S)N(Cc1ccccn1)C1CC1.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is USSKMCLOTXJXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-22-16-10-12(18)5-8-15(16)20-17(23)21(14-6-7-14)11-13-4-2-3-9-19-13/h2-5,8-10,14H,6-7,11H2,1H3,(H,20,23).
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea?
3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 347.87 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 17382595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).