2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide

C14H22ClN3S — CID 62949281

IUPAC2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
SMILESCCN(CC)CCCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H22ClN3S/c1-3-18(4-2)9-5-8-17-11-6-7-12(14(16)19)13(15)10-11/h6-7,10,17H,3-5,8-9H2,1-2H3,(H2,16,19)
InChIKeyJERVVSAXOKYHCA-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.12
Rot. Bonds8

About 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide

2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide (PubChem CID 62949281) has the molecular formula C14H22ClN3S and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
PubChem CID62949281
Molecular FormulaC14H22ClN3S
Molecular Weight299.87 g/mol
Exact Mass299.12
IUPAC Name2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
SMILESCCN(CC)CCCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H22ClN3S/c1-3-18(4-2)9-5-8-17-11-6-7-12(14(16)19)13(15)10-11/h6-7,10,17H,3-5,8-9H2,1-2H3,(H2,16,19)
InChIKeyJERVVSAXOKYHCA-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-4-[3-(diethylamino)propylamino]benzoic acid
CID 55151863
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide (CID 62949281) is 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide is CCN(CC)CCCNc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide?
The InChIKey is JERVVSAXOKYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S/c1-3-18(4-2)9-5-8-17-11-6-7-12(14(16)19)13(15)10-11/h6-7,10,17H,3-5,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide?
2-chloro-4-[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-4-[3-(diethylamino)propylamino]benzenecarbothioamide is sourced from PubChem (CID 62949281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).