1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide

C16H20ClNOS — CID 91830183

IUPAC1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide
SMILESCN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCSCC1
InChIInChI=1S/C16H20ClNOS/c1-18(14-6-10-20-11-7-14)15(19)16(8-9-16)12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3
InChIKeyWEQVALLSZMWVKB-UHFFFAOYSA-N
MW309.86 g/mol
LogP3.73
Rot. Bonds3

About 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide

1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide (PubChem CID 91830183) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide
PubChem CID91830183
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide
SMILESCN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCSCC1
InChIInChI=1S/C16H20ClNOS/c1-18(14-6-10-20-11-7-14)15(19)16(8-9-16)12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3
InChIKeyWEQVALLSZMWVKB-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Spiro-carboxamide scaffold, 6
CID 44143292
[1-(4-Chlorophenyl)cyclopropyl]-(4-phenylpiperidin-1-yl)methanone
CID 11588129
[1-(4-Chlorophenyl)cyclopropyl]-(3-phenylpiperidin-1-yl)methanone
CID 11695794
1-[1-(4-Chlorophenyl)cyclopropanecarbonyl]piperidine
CID 60643392
N-{2-[(4-chlorobenzyl)thio]ethyl}-2-phenylacetamide
CID 2278688
2-[(4-Chlorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3986786
2-[[(3S,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide
CID 11551857
2-[[(3R,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide
CID 11595304
2-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methylsulfanyl]-N,N-dimethylacetamide
CID 11602560
2-[4-(4-Chloro-phenyl)-1-methyl-piperidin-3-ylmethylsulfanyl]-N,N-dimethyl-acetamide
CID 44398304
1-[1-(4-Chlorophenyl)cyclopropanecarbonyl]azepane
CID 60643399
2-(4-Chlorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 2889061

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide (CID 91830183) is 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide is CN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCSCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide?
The InChIKey is WEQVALLSZMWVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-18(14-6-10-20-11-7-14)15(19)16(8-9-16)12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide?
1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-methyl-N-(thian-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91830183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).