(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile

C15H15ClN2OS — CID 2819460

IUPAC(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(NCC1CC1)=C(/C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2OS/c1-20-15(18-9-10-2-3-10)13(8-17)14(19)11-4-6-12(16)7-5-11/h4-7,10,18H,2-3,9H2,1H3/b15-13-
InChIKeyNQQMKWNSIOHVHD-SQFISAMPSA-N
MW306.82 g/mol
LogP3.62
Rot. Bonds6

About (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile

(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile (PubChem CID 2819460) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile
PubChem CID2819460
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(NCC1CC1)=C(/C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2OS/c1-20-15(18-9-10-2-3-10)13(8-17)14(19)11-4-6-12(16)7-5-11/h4-7,10,18H,2-3,9H2,1H3/b15-13-
InChIKeyNQQMKWNSIOHVHD-SQFISAMPSA-N
XLogP3.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Acetyl-2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carbonitrile
CID 2854626
3-Pyridinecarbonitrile, 1,4-dihydro-5-acetyl-4-(4-chlorophenyl)-6-methyl-2-(methylthio)-
CID 2841228
Ethanone, 1-(4-chlorophenyl)-2-(2-thiazolidinylideno)-
CID 5376906
(Z)-1-(4-chlorophenyl)-3-(ethylamino)-3-methylsulfanylprop-2-en-1-one
CID 12884918
(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propan-2-ylamino)prop-2-en-1-one
CID 14289878
2-(4-Chlorobenzoyl)-3-methylthioureidopropenenitrile
CID 86044534
(Z)-1-(4-chlorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one
CID 122229569
(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 134890875
(E)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one
CID 135045360
(Z)-1-(4-chlorophenyl)-3-(cyclohexylamino)-3-methylsulfanylprop-2-en-1-one
CID 135050116
(Z)-1-(4-chlorophenyl)-3-(methylamino)-3-methylsulfanylprop-2-en-1-one
CID 135052007
(Z)-2-(4-chlorobenzoyl)-3-(2-methoxyethylamino)-3-methylsulfanylprop-2-enenitrile
CID 5794716

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile (CID 2819460) is (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile is CS/C(NCC1CC1)=C(/C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile?
The InChIKey is NQQMKWNSIOHVHD-SQFISAMPSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-20-15(18-9-10-2-3-10)13(8-17)14(19)11-4-6-12(16)7-5-11/h4-7,10,18H,2-3,9H2,1H3/b15-13-.
What are the key properties of (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile?
(Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile has a molecular weight of 306.82 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorobenzoyl)-3-(cyclopropylmethylamino)-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 2819460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).