N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide

C15H21ClN2OS — CID 79955537

IUPACN-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC2CSCC(C)(C)C2)cc1Cl
InChIInChI=1S/C15H21ClN2OS/c1-10(19)17-14-5-4-11(6-13(14)16)18-12-7-15(2,3)9-20-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,17,19)
InChIKeyKVRQRNGPLHYIQW-UHFFFAOYSA-N
MW312.87 g/mol
LogP4.24
Rot. Bonds3

About N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide

N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide (PubChem CID 79955537) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
PubChem CID79955537
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC NameN-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC2CSCC(C)(C)C2)cc1Cl
InChIInChI=1S/C15H21ClN2OS/c1-10(19)17-14-5-4-11(6-13(14)16)18-12-7-15(2,3)9-20-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,17,19)
InChIKeyKVRQRNGPLHYIQW-UHFFFAOYSA-N
XLogP4.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide
CID 79956147
N-[4-[(5,5-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
CID 79953478
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-amine
CID 79955067
N-[4-[(4-aminocyclohexyl)amino]-2-chlorophenyl]acetamide
CID 79723981
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
N-[2-chloro-4-(oxolan-3-ylamino)phenyl]acetamide
CID 63331642
N-[2-chloro-4-[(3-cyclopropylcyclohexyl)amino]phenyl]acetamide
CID 64596038
N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide
CID 79955057
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
CID 79956395
N-(5,5-dimethylthian-3-yl)quinoxalin-6-amine
CID 79958714
4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
CID 79958569

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide?
The IUPAC name of N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide (CID 79955537) is N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(NC2CSCC(C)(C)C2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide?
The InChIKey is KVRQRNGPLHYIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-10(19)17-14-5-4-11(6-13(14)16)18-12-7-15(2,3)9-20-8-12/h4-6,12,18H,7-9H2,1-3H3,(H,17,19).
What are the key properties of N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide?
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide has a molecular weight of 312.87 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 79955537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).