1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea

C13H11N5O3S — CID 86572691

IUPAC1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C13H11N5O3S/c19-12(9-4-6-14-7-5-9)16-17-13(22)15-10-2-1-3-11(8-10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22)
InChIKeyHHHVISVDLTUKSD-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.62
Rot. Bonds3

About 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea

1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea (PubChem CID 86572691) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
PubChem CID86572691
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C13H11N5O3S/c19-12(9-4-6-14-7-5-9)16-17-13(22)15-10-2-1-3-11(8-10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22)
InChIKeyHHHVISVDLTUKSD-UHFFFAOYSA-N
XLogP1.62
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
CID 3719927
1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea
CID 3520601
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
5-hydroxy-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-dicarboxamide
CID 15745029
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea?
The IUPAC name of 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea (CID 86572691) is 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea is O=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea?
The InChIKey is HHHVISVDLTUKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c19-12(9-4-6-14-7-5-9)16-17-13(22)15-10-2-1-3-11(8-10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22).
What are the key properties of 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea?
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea has a molecular weight of 317.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea is sourced from PubChem (CID 86572691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).