(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide

C16H13N5O4S — CID 17187349

IUPAC(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C16H13N5O4S/c22-14(6-3-11-1-4-13(5-2-11)21(24)25)18-16(26)20-19-15(23)12-7-9-17-10-8-12/h1-10H,(H,19,23)(H2,18,20,22,26)/b6-3+
InChIKeyFOKJLDPHFVXZFR-ZZXKWVIFSA-N
MW371.38 g/mol
LogP1.34
Rot. Bonds4

About (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide (PubChem CID 17187349) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
PubChem CID17187349
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C16H13N5O4S/c22-14(6-3-11-1-4-13(5-2-11)21(24)25)18-16(26)20-19-15(23)12-7-9-17-10-8-12/h1-10H,(H,19,23)(H2,18,20,22,26)/b6-3+
InChIKeyFOKJLDPHFVXZFR-ZZXKWVIFSA-N
XLogP1.34
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 17187393
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409
3-methyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17187397
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 17187147
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-4-phenylbenzohydrazide
CID 26253538
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314781

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide (CID 17187349) is (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1ccncc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide?
The InChIKey is FOKJLDPHFVXZFR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H13N5O4S/c22-14(6-3-11-1-4-13(5-2-11)21(24)25)18-16(26)20-19-15(23)12-7-9-17-10-8-12/h1-10H,(H,19,23)(H2,18,20,22,26)/b6-3+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide has a molecular weight of 371.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17187349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).