(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid

C17H20N2O3S — CID 91688623

IUPAC(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=S)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H20N2O3S/c20-15(21)10-9-12-5-4-8-14(11-12)18-17(23)19-16(22)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,20,21)(H2,18,19,22,23)/b10-9+
InChIKeyDXJZJMVATFKCBA-MDZDMXLPSA-N
MW332.42 g/mol
LogP3.18
Rot. Bonds4

About (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid (PubChem CID 91688623) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
PubChem CID91688623
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=S)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C17H20N2O3S/c20-15(21)10-9-12-5-4-8-14(11-12)18-17(23)19-16(22)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,20,21)(H2,18,19,22,23)/b10-9+
InChIKeyDXJZJMVATFKCBA-MDZDMXLPSA-N
XLogP3.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91682964
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 17086173
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
CID 28639674
(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid
CID 91688673
(E)-3-[3-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115340576
(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339670
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid (CID 91688623) is (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=S)NC(=O)C2CCCCC2)c1.
What is the InChIKey of (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid?
The InChIKey is DXJZJMVATFKCBA-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-15(21)10-9-12-5-4-8-14(11-12)18-17(23)19-16(22)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,20,21)(H2,18,19,22,23)/b10-9+.
What are the key properties of (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid has a molecular weight of 332.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91688623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).