4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine

C19H15ClN2S — CID 140781827

IUPAC4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine
SMILES[C-]#[N+]c1c(-c2ccccc2Cl)csc1N(CC)c1ccccc1
InChIInChI=1S/C19H15ClN2S/c1-3-22(14-9-5-4-6-10-14)19-18(21-2)16(13-23-19)15-11-7-8-12-17(15)20/h4-13H,3H2,1H3
InChIKeyKHWWTLUITQOUBU-UHFFFAOYSA-N
MW338.86 g/mol
LogP6.78
Rot. Bonds4

About 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine

4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine (PubChem CID 140781827) has the molecular formula C19H15ClN2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine
PubChem CID140781827
Molecular FormulaC19H15ClN2S
Molecular Weight338.86 g/mol
Exact Mass338.06
IUPAC Name4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine
SMILES[C-]#[N+]c1c(-c2ccccc2Cl)csc1N(CC)c1ccccc1
InChIInChI=1S/C19H15ClN2S/c1-3-22(14-9-5-4-6-10-14)19-18(21-2)16(13-23-19)15-11-7-8-12-17(15)20/h4-13H,3H2,1H3
InChIKeyKHWWTLUITQOUBU-UHFFFAOYSA-N
XLogP6.78
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.86
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine?
The IUPAC name of 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine (CID 140781827) is 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine?
The canonical SMILES for 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine is [C-]#[N+]c1c(-c2ccccc2Cl)csc1N(CC)c1ccccc1.
What is the InChIKey of 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine?
The InChIKey is KHWWTLUITQOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2S/c1-3-22(14-9-5-4-6-10-14)19-18(21-2)16(13-23-19)15-11-7-8-12-17(15)20/h4-13H,3H2,1H3.
What are the key properties of 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine?
4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine has a molecular weight of 338.86 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-ethyl-3-isocyano-N-phenylthiophen-2-amine is sourced from PubChem (CID 140781827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).