2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide

C16H17ClN2S — CID 62495977

IUPAC2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCCCc1ccccc1
InChIInChI=1S/C16H17ClN2S/c17-13-9-4-10-14(15(13)16(18)20)19-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,19H,5,8,11H2,(H2,18,20)
InChIKeyGTNUZVMJCFMJHF-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.02
Rot. Bonds6

About 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide

2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide (PubChem CID 62495977) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
PubChem CID62495977
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1NCCCc1ccccc1
InChIInChI=1S/C16H17ClN2S/c17-13-9-4-10-14(15(13)16(18)20)19-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,19H,5,8,11H2,(H2,18,20)
InChIKeyGTNUZVMJCFMJHF-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-chloro-6-[2-(2-fluorophenyl)ethylamino]benzenecarbothioamide
CID 62501596
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
CID 62496562
2,3-dichloro-N-(4-phenylbutyl)aniline
CID 114333166
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318
2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 63828669

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide (CID 62495977) is 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1NCCCc1ccccc1.
What is the InChIKey of 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide?
The InChIKey is GTNUZVMJCFMJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c17-13-9-4-10-14(15(13)16(18)20)19-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,19H,5,8,11H2,(H2,18,20).
What are the key properties of 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide?
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide has a molecular weight of 304.85 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 62495977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).