4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide

C16H16Cl2N2S — CID 81267977

IUPAC4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)c2ccc(Cl)cc2Cl)ccc1C(N)=S
InChIInChI=1S/C16H16Cl2N2S/c1-9-7-12(4-6-13(9)16(19)21)20-10(2)14-5-3-11(17)8-15(14)18/h3-8,10,20H,1-2H3,(H2,19,21)
InChIKeyLJHFCPUAKAIEEK-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.11
Rot. Bonds4

About 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide

4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide (PubChem CID 81267977) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
PubChem CID81267977
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)c2ccc(Cl)cc2Cl)ccc1C(N)=S
InChIInChI=1S/C16H16Cl2N2S/c1-9-7-12(4-6-13(9)16(19)21)20-10(2)14-5-3-11(17)8-15(14)18/h3-8,10,20H,1-2H3,(H2,19,21)
InChIKeyLJHFCPUAKAIEEK-UHFFFAOYSA-N
XLogP5.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.11
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

2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
5-[1-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzamide
CID 43705401
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2-[1-(2,4-dichlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63674541
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926
N-[1-(2,4-dichlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43102770
3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide
CID 81275979
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide (CID 81267977) is 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide is Cc1cc(NC(C)c2ccc(Cl)cc2Cl)ccc1C(N)=S.
What is the InChIKey of 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
The InChIKey is LJHFCPUAKAIEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-9-7-12(4-6-13(9)16(19)21)20-10(2)14-5-3-11(17)8-15(14)18/h3-8,10,20H,1-2H3,(H2,19,21).
What are the key properties of 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide has a molecular weight of 339.29 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81267977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).