2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide

C16H15Cl2N3OS — CID 24677204

IUPAC2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C3CC3(Cl)Cl)cc2)n1
InChIInChI=1S/C16H15Cl2N3OS/c1-9-7-10(2)20-15(19-9)23-12-5-3-11(4-6-12)21-14(22)13-8-16(13,17)18/h3-7,13H,8H2,1-2H3,(H,21,22)
InChIKeyQUKWSTGEARUOFE-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.38
Rot. Bonds4

About 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide

2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide (PubChem CID 24677204) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
PubChem CID24677204
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C3CC3(Cl)Cl)cc2)n1
InChIInChI=1S/C16H15Cl2N3OS/c1-9-7-10(2)20-15(19-9)23-12-5-3-11(4-6-12)21-14(22)13-8-16(13,17)18/h3-7,13H,8H2,1-2H3,(H,21,22)
InChIKeyQUKWSTGEARUOFE-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropanecarboxamide
CID 15079946
(2R)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-oxopyrrolidine-2-carboxamide
CID 124504924
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]morpholine-2-carboxamide
CID 119700062
(2S)-2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276811
(1R)-N-(4-acetylphenyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 8712837
2-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 30257491
(1R)-2,2-dichloro-N-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 7961012
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55505695
2,2-dichloro-N-(2,4,6-trimethyl-3-pyridinyl)cyclopropane-1-carboxamide
CID 78837741
2-(4-acetamidophenyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
CID 18208060
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methoxypiperidine-4-carboxamide
CID 119700058

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide (CID 24677204) is 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide is Cc1cc(C)nc(Sc2ccc(NC(=O)C3CC3(Cl)Cl)cc2)n1.
What is the InChIKey of 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide?
The InChIKey is QUKWSTGEARUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-9-7-10(2)20-15(19-9)23-12-5-3-11(4-6-12)21-14(22)13-8-16(13,17)18/h3-7,13H,8H2,1-2H3,(H,21,22).
What are the key properties of 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide?
2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide has a molecular weight of 368.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24677204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).