2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide

C14H17ClN2S — CID 64521753

IUPAC2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H17ClN2S/c15-11-2-1-3-12(13(11)14(16)18)17(10-6-7-10)8-9-4-5-9/h1-3,9-10H,4-8H2,(H2,16,18)
InChIKeyAXTLDKMOPRGOLL-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.35
Rot. Bonds5

About 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide

2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide (PubChem CID 64521753) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
PubChem CID64521753
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H17ClN2S/c15-11-2-1-3-12(13(11)14(16)18)17(10-6-7-10)8-9-4-5-9/h1-3,9-10H,4-8H2,(H2,16,18)
InChIKeyAXTLDKMOPRGOLL-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 62496502
5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521354
6-[cyclopropyl(cyclopropylmethyl)amino]pyridine-2-carbothioamide
CID 64593935
3-chloro-4-[cyclopropyl(cyclopropylmethyl)amino]benzenecarboximidamide
CID 64521360
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370
2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 55079558
2-chloro-6-[cyclopropyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55079645
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
2-[butyl(cyclopropyl)amino]-6-chlorobenzenecarboximidamide
CID 62496653
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114882234
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide (CID 64521753) is 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide is NC(=S)c1c(Cl)cccc1N(CC1CC1)C1CC1.
What is the InChIKey of 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
The InChIKey is AXTLDKMOPRGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c15-11-2-1-3-12(13(11)14(16)18)17(10-6-7-10)8-9-4-5-9/h1-3,9-10H,4-8H2,(H2,16,18).
What are the key properties of 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide has a molecular weight of 280.82 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 64521753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).