(3-nitrophenyl)-phenylmethanone;thiourea

C14H13N3O3S — CID 174541528

IUPAC(3-nitrophenyl)-phenylmethanone;thiourea
SMILESNC(N)=S.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3.CH4N2S/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;2-1(3)4/h1-9H;(H4,2,3,4)
InChIKeyQNSFECJNYKEFDO-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.01
Rot. Bonds3

About (3-nitrophenyl)-phenylmethanone;thiourea

(3-nitrophenyl)-phenylmethanone;thiourea (PubChem CID 174541528) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (3-nitrophenyl)-phenylmethanone;thiourea.

Molecular Properties

Compound Name(3-nitrophenyl)-phenylmethanone;thiourea
PubChem CID174541528
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(3-nitrophenyl)-phenylmethanone;thiourea
SMILESNC(N)=S.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9NO3.CH4N2S/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;2-1(3)4/h1-9H;(H4,2,3,4)
InChIKeyQNSFECJNYKEFDO-UHFFFAOYSA-N
XLogP2.01
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(3-nitrobenzoyl)benzoic acid
CID 803392
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
benzamide;3-nitrobenzoic acid
CID 139144379
1-(3-nitrophenyl)ethenol
CID 12600881
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
(3-nitrophenyl)-(4-phenyl-1,2,4-triazol-3-yl)methanone
CID 163853349
[6-(3-nitrobenzoyl)-2-pyridinyl]-(3-nitrophenyl)methanone
CID 86047194
2-(3-nitrobenzoyl)benzoyl chloride
CID 86186966
4-(3-nitrobenzoyl)phthalate
CID 4097482

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-phenylmethanone;thiourea?
The IUPAC name of (3-nitrophenyl)-phenylmethanone;thiourea (CID 174541528) is (3-nitrophenyl)-phenylmethanone;thiourea.
What is the SMILES notation for (3-nitrophenyl)-phenylmethanone;thiourea?
The canonical SMILES for (3-nitrophenyl)-phenylmethanone;thiourea is NC(N)=S.O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)-phenylmethanone;thiourea?
The InChIKey is QNSFECJNYKEFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.CH4N2S/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17;2-1(3)4/h1-9H;(H4,2,3,4).
What are the key properties of (3-nitrophenyl)-phenylmethanone;thiourea?
(3-nitrophenyl)-phenylmethanone;thiourea has a molecular weight of 303.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-phenylmethanone;thiourea is sourced from PubChem (CID 174541528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).