4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide

C13H13ClN2S2 — CID 54954931

IUPAC4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2S2/c1-8(11-6-7-12(14)18-11)16-10-4-2-9(3-5-10)13(15)17/h2-8,16H,1H3,(H2,15,17)
InChIKeyCPHPRNBUWZISGR-UHFFFAOYSA-N
MW296.85 g/mol
LogP4.21
Rot. Bonds4

About 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide

4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 54954931) has the molecular formula C13H13ClN2S2 and a molecular weight of 296.85 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
PubChem CID54954931
Molecular FormulaC13H13ClN2S2
Molecular Weight296.85 g/mol
Exact Mass296.02
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)cc1)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2S2/c1-8(11-6-7-12(14)18-11)16-10-4-2-9(3-5-10)13(15)17/h2-8,16H,1H3,(H2,15,17)
InChIKeyCPHPRNBUWZISGR-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-chlorothiophen-2-yl)ethyl]-4-propan-2-ylaniline
CID 43381993
4-[1-(5-chlorothiophen-2-yl)ethylamino]-N-(2-hydroxyethyl)benzamide
CID 43742133
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759
5-N-[1-(5-chlorothiophen-2-yl)ethyl]pyridine-2,5-diamine
CID 61468979
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 54954956
3,5-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43438966
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(1H-pyrazol-5-yl)aniline
CID 43733318
N-[4-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]ethanesulfonamide
CID 60931642
4-(3-methylbutan-2-ylamino)benzenecarbothioamide
CID 43131463
4-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-2-carboxamide
CID 54954320
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(1,3-thiazol-2-yl)aniline
CID 60927533
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide (CID 54954931) is 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide is CC(Nc1ccc(C(N)=S)cc1)c1ccc(Cl)s1.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is CPHPRNBUWZISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S2/c1-8(11-6-7-12(14)18-11)16-10-4-2-9(3-5-10)13(15)17/h2-8,16H,1H3,(H2,15,17).
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 296.85 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 54954931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).