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

C14H17ClN2S — CID 64521354

IUPAC5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H17ClN2S/c15-10-3-6-13(12(7-10)14(16)18)17(11-4-5-11)8-9-1-2-9/h3,6-7,9,11H,1-2,4-5,8H2,(H2,16,18)
InChIKeyXVEMNOCQZKMQHC-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.35
Rot. Bonds5

About 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide

5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide (PubChem CID 64521354) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
PubChem CID64521354
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H17ClN2S/c15-10-3-6-13(12(7-10)14(16)18)17(11-4-5-11)8-9-1-2-9/h3,6-7,9,11H,1-2,4-5,8H2,(H2,16,18)
InChIKeyXVEMNOCQZKMQHC-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 5-chloro-2-[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-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
4-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 77046069
2-(bromomethyl)-4-chloro-N-cyclopropyl-N-(cyclopropylmethyl)aniline
CID 107084049
2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521753
4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295925
4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376
5-bromo-2-[cyclopropyl(cyclopropylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892588
3-chloro-4-[cyclopropyl(cyclopropylmethyl)amino]benzenecarboximidamide
CID 64521360
5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520647
5-chloro-2-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944528
2-[cyclopropyl(piperidin-4-ylmethyl)amino]-5-fluorobenzamide
CID 79703797

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide (CID 64521354) is 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1N(CC1CC1)C1CC1.
What is the InChIKey of 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
The InChIKey is XVEMNOCQZKMQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c15-10-3-6-13(12(7-10)14(16)18)17(11-4-5-11)8-9-1-2-9/h3,6-7,9,11H,1-2,4-5,8H2,(H2,16,18).
What are the key properties of 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide?
5-chloro-2-[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 5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 64521354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).