4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide

C15H14Cl2N2S — CID 63519256

IUPAC4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1cc(Cl)ccc1C(N)=S)c1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N2S/c1-9(10-3-2-4-11(16)7-10)19-14-8-12(17)5-6-13(14)15(18)20/h2-9,19H,1H3,(H2,18,20)
InChIKeyQLJYCCQFZYDGRW-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.80
Rot. Bonds4

About 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide

4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide (PubChem CID 63519256) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
PubChem CID63519256
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1cc(Cl)ccc1C(N)=S)c1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N2S/c1-9(10-3-2-4-11(16)7-10)19-14-8-12(17)5-6-13(14)15(18)20/h2-9,19H,1H3,(H2,18,20)
InChIKeyQLJYCCQFZYDGRW-UHFFFAOYSA-N
XLogP4.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide
CID 80511406
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511697
5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 55080089
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzamide
CID 62495061
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
3-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 55147569

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide (CID 63519256) is 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide is CC(Nc1cc(Cl)ccc1C(N)=S)c1cccc(Cl)c1.
What is the InChIKey of 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide?
The InChIKey is QLJYCCQFZYDGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c1-9(10-3-2-4-11(16)7-10)19-14-8-12(17)5-6-13(14)15(18)20/h2-9,19H,1H3,(H2,18,20).
What are the key properties of 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide?
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide has a molecular weight of 325.26 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 63519256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).