1,3-bis(3-nitrophenyl)thiourea

C13H10N4O4S — CID 4645148

IUPAC1,3-bis(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H10N4O4S/c18-16(19)11-5-1-3-9(7-11)14-13(22)15-10-4-2-6-12(8-10)17(20)21/h1-8H,(H2,14,15,22)
InChIKeyQYXZLVQATVFGJH-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.31
Rot. Bonds4

About 1,3-bis(3-nitrophenyl)thiourea

1,3-bis(3-nitrophenyl)thiourea (PubChem CID 4645148) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 1,3-bis(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(3-nitrophenyl)thiourea
PubChem CID4645148
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name1,3-bis(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H10N4O4S/c18-16(19)11-5-1-3-9(7-11)14-13(22)15-10-4-2-6-12(8-10)17(20)21/h1-8H,(H2,14,15,22)
InChIKeyQYXZLVQATVFGJH-UHFFFAOYSA-N
XLogP3.31
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
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

4,4'-Dinitrocarbanilide
CID 9509
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
1,3-Bis(3-nitrophenyl)urea
CID 237811
5-nitro-1-phenyl-1H-1,3-benzodiazole-2-thiol
CID 3863654
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
Urea, 1-allyl-3-(m-nitrophenyl)-2-thio-
CID 3034557
(p-Nitrophenyl)thiourea
CID 2760234
1-(2-Fluoro-5-nitrophenyl)-3-phenylurea
CID 832988
N-(2-methylphenyl)-N'-(3-nitrophenyl)thiourea
CID 977071
2-(4-nitrophenyl)-N-phenylhydrazinecarbothioamide
CID 4230055
1-(3-Nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea
CID 71273632
N-methyl-N'-(3-nitrophenyl)thiourea
CID 2238961

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-nitrophenyl)thiourea?
The IUPAC name of 1,3-bis(3-nitrophenyl)thiourea (CID 4645148) is 1,3-bis(3-nitrophenyl)thiourea.
What is the SMILES notation for 1,3-bis(3-nitrophenyl)thiourea?
The canonical SMILES for 1,3-bis(3-nitrophenyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1,3-bis(3-nitrophenyl)thiourea?
The InChIKey is QYXZLVQATVFGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c18-16(19)11-5-1-3-9(7-11)14-13(22)15-10-4-2-6-12(8-10)17(20)21/h1-8H,(H2,14,15,22).
What are the key properties of 1,3-bis(3-nitrophenyl)thiourea?
1,3-bis(3-nitrophenyl)thiourea has a molecular weight of 318.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-nitrophenyl)thiourea is sourced from PubChem (CID 4645148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).