2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide

C14H22ClN3S — CID 62501763

IUPAC2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
SMILESCCN(CC)CCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H22ClN3S/c1-3-18(4-2)10-6-9-17-12-8-5-7-11(15)13(12)14(16)19/h5,7-8,17H,3-4,6,9-10H2,1-2H3,(H2,16,19)
InChIKeyNBHMXHKQZPJIFO-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.12
Rot. Bonds8

About 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide

2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide (PubChem CID 62501763) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
PubChem CID62501763
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
SMILESCCN(CC)CCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C14H22ClN3S/c1-3-18(4-2)10-6-9-17-12-8-5-7-11(15)13(12)14(16)19/h5,7-8,17H,3-4,6,9-10H2,1-2H3,(H2,16,19)
InChIKeyNBHMXHKQZPJIFO-UHFFFAOYSA-N
XLogP3.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318
6-[3-(diethylamino)propylamino]pyridine-2-carbothioamide
CID 64588815
2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 55079469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide (CID 62501763) is 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide is CCN(CC)CCCNc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide?
The InChIKey is NBHMXHKQZPJIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-3-18(4-2)10-6-9-17-12-8-5-7-11(15)13(12)14(16)19/h5,7-8,17H,3-4,6,9-10H2,1-2H3,(H2,16,19).
What are the key properties of 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide?
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide has a molecular weight of 299.87 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide is sourced from PubChem (CID 62501763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).