2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile

C14H13ClN2S — CID 173191047

IUPAC2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile
SMILESCC(NC1CC1)=C(C#N)C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2S/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12,17H,6-7H2,1H3
InChIKeyMBBZYSVHRBCENA-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.61
Rot. Bonds4

About 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile

2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile (PubChem CID 173191047) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile
PubChem CID173191047
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile
SMILESCC(NC1CC1)=C(C#N)C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2S/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12,17H,6-7H2,1H3
InChIKeyMBBZYSVHRBCENA-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-chlorobenzoyl)-3-(cyclopropylamino)but-2-enenitrile
CID 22138583
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
1-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-3-cyclopropylthiourea
CID 134102170
N-(4-aminocyclohexyl)-4-chlorobenzamide;hydrochloride
CID 86277368
N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide
CID 121340219
N-[1-(4-chlorophenyl)ethenyl]ethanethioamide
CID 142841498
4-chloro-N-(4-propylcyclohexyl)benzamide
CID 10612734
2-(4-chlorobenzoyl)-N-cyclopentylbenzamide
CID 11841269
2-(4-chlorobenzoyl)-N-cycloheptylbenzamide
CID 11841438
N-[(E)-1-(4-chlorophenyl)-2-cyanoethenyl]acetamide
CID 121221706
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile?
The IUPAC name of 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile (CID 173191047) is 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile.
What is the SMILES notation for 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile?
The canonical SMILES for 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile is CC(NC1CC1)=C(C#N)C(=S)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile?
The InChIKey is MBBZYSVHRBCENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-9(17-12-6-7-12)13(8-16)14(18)10-2-4-11(15)5-3-10/h2-5,12,17H,6-7H2,1H3.
What are the key properties of 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile?
2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile has a molecular weight of 276.79 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzenecarbothioyl)-3-(cyclopropylamino)but-2-enenitrile is sourced from PubChem (CID 173191047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).