2-chloro-6-(5-methylhexylamino)benzenecarbothioamide

C14H21ClN2S — CID 113287503

IUPAC2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
SMILESCC(C)CCCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H21ClN2S/c1-10(2)6-3-4-9-17-12-8-5-7-11(15)13(12)14(16)18/h5,7-8,10,17H,3-4,6,9H2,1-2H3,(H2,16,18)
InChIKeyOAXQBZLOBOCDTH-UHFFFAOYSA-N
MW284.86 g/mol
LogP4.21
Rot. Bonds7

About 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide

2-chloro-6-(5-methylhexylamino)benzenecarbothioamide (PubChem CID 113287503) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
PubChem CID113287503
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
SMILESCC(C)CCCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H21ClN2S/c1-10(2)6-3-4-9-17-12-8-5-7-11(15)13(12)14(16)18/h5,7-8,10,17H,3-4,6,9H2,1-2H3,(H2,16,18)
InChIKeyOAXQBZLOBOCDTH-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 54.21
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-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 55079469
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
CID 62502774
2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
3-chloro-2-methyl-N-(4-methylpentyl)aniline
CID 83155980
2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide (CID 113287503) is 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide is CC(C)CCCCNc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide?
The InChIKey is OAXQBZLOBOCDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-10(2)6-3-4-9-17-12-8-5-7-11(15)13(12)14(16)18/h5,7-8,10,17H,3-4,6,9H2,1-2H3,(H2,16,18).
What are the key properties of 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide?
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide has a molecular weight of 284.86 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-methylhexylamino)benzenecarbothioamide is sourced from PubChem (CID 113287503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).