(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide

C16H15Cl2N3OS — CID 52532467

IUPAC(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-10-8-11(23-14-19-6-3-7-20-14)4-5-12(10)21-13(22)15(2)9-16(15,17)18/h3-8H,9H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyYWGIOEAMLGZHBM-HNNXBMFYSA-N
MW368.29 g/mol
LogP4.46
Rot. Bonds4

About (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide

(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide (PubChem CID 52532467) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
PubChem CID52532467
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C16H15Cl2N3OS/c1-10-8-11(23-14-19-6-3-7-20-14)4-5-12(10)21-13(22)15(2)9-16(15,17)18/h3-8H,9H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyYWGIOEAMLGZHBM-HNNXBMFYSA-N
XLogP4.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 119766390
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
4-amino-3-methoxy-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)butanamide
CID 120591213
1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554553
1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554386
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554681
(2R)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxamide
CID 99809312
1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 52528425
2,2-dichloro-N-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxamide
CID 43004730
1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554743
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554484

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide (CID 52532467) is (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide is Cc1cc(Sc2ncccn2)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide?
The InChIKey is YWGIOEAMLGZHBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-10-8-11(23-14-19-6-3-7-20-14)4-5-12(10)21-13(22)15(2)9-16(15,17)18/h3-8H,9H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide has a molecular weight of 368.29 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 52532467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).