(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C17H20N4O4S — CID 17176422

IUPAC(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C17H20N4O4S/c22-15(10-9-12-5-4-8-14(11-12)21(24)25)18-17(26)20-19-16(23)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,19,23)(H2,18,20,22,26)/b10-9+
InChIKeyZHDQZNJWPQBJNT-MDZDMXLPSA-N
MW376.44 g/mol
LogP2.21
Rot. Bonds4

About (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176422) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176422
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)C1CCCCC1
InChIInChI=1S/C17H20N4O4S/c22-15(10-9-12-5-4-8-14(11-12)21(24)25)18-17(26)20-19-16(23)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,19,23)(H2,18,20,22,26)/b10-9+
InChIKeyZHDQZNJWPQBJNT-MDZDMXLPSA-N
XLogP2.21
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17176112
(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17232886
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176369
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17176378
(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17176458

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176422) is (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)C1CCCCC1.
What is the InChIKey of (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is ZHDQZNJWPQBJNT-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-15(10-9-12-5-4-8-14(11-12)21(24)25)18-17(26)20-19-16(23)13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,19,23)(H2,18,20,22,26)/b10-9+.
What are the key properties of (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 376.44 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).