(Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide

C16H15ClN2O2S2 — CID 143054492

IUPAC(Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide
SMILESCS(=O)(=O)c1ccc(/C(N)=C(/C(N)=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2O2S2/c1-23(20,21)13-8-4-11(5-9-13)15(18)14(16(19)22)10-2-6-12(17)7-3-10/h2-9H,18H2,1H3,(H2,19,22)/b15-14-
InChIKeyYOQSPESJYVTLQH-PFONDFGASA-N
MW366.90 g/mol
LogP2.86
Rot. Bonds4

About (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide

(Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide (PubChem CID 143054492) has the molecular formula C16H15ClN2O2S2 and a molecular weight of 366.90 g/mol. Its IUPAC name is (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide
PubChem CID143054492
Molecular FormulaC16H15ClN2O2S2
Molecular Weight366.90 g/mol
Exact Mass366.03
IUPAC Name(Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide
SMILESCS(=O)(=O)c1ccc(/C(N)=C(/C(N)=S)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN2O2S2/c1-23(20,21)13-8-4-11(5-9-13)15(18)14(16(19)22)10-2-6-12(17)7-3-10/h2-9H,18H2,1H3,(H2,19,22)/b15-14-
InChIKeyYOQSPESJYVTLQH-PFONDFGASA-N
XLogP2.86
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-3-(4-chlorophenyl)-2-methylprop-2-enethioamide
CID 87300600
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one
CID 70275793
(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262863
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 47023702
[3-(4-chlorophenyl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopenta-2,4-dien-1-yl]methanol
CID 23370312
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-methylsulfonylbenzamide
CID 47022574

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide?
The IUPAC name of (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide (CID 143054492) is (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide.
What is the SMILES notation for (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide?
The canonical SMILES for (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide is CS(=O)(=O)c1ccc(/C(N)=C(/C(N)=S)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide?
The InChIKey is YOQSPESJYVTLQH-PFONDFGASA-N. The full InChI is InChI=1S/C16H15ClN2O2S2/c1-23(20,21)13-8-4-11(5-9-13)15(18)14(16(19)22)10-2-6-12(17)7-3-10/h2-9H,18H2,1H3,(H2,19,22)/b15-14-.
What are the key properties of (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide?
(Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide has a molecular weight of 366.90 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enethioamide is sourced from PubChem (CID 143054492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).