1-[(4-nitrophenyl)methyl]-3-phenylthiourea

C14H13N3O2S — CID 135077106

IUPAC1-[(4-nitrophenyl)methyl]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H13N3O2S/c18-17(19)13-8-6-11(7-9-13)10-15-14(20)16-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,16,20)
InChIKeySNXHKNQPFVEIEN-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.08
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-3-phenylthiourea

1-[(4-nitrophenyl)methyl]-3-phenylthiourea (PubChem CID 135077106) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3-phenylthiourea
PubChem CID135077106
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-[(4-nitrophenyl)methyl]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H13N3O2S/c18-17(19)13-8-6-11(7-9-13)10-15-14(20)16-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,16,20)
InChIKeySNXHKNQPFVEIEN-UHFFFAOYSA-N
XLogP3.08
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 167472805
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 3261014
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
2-[(4-nitrophenyl)methylamino]-N,2-diphenylacetamide
CID 60542252
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-phenylthiourea (CID 135077106) is 1-[(4-nitrophenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-phenylthiourea is O=[N+]([O-])c1ccc(CNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-phenylthiourea?
The InChIKey is SNXHKNQPFVEIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c18-17(19)13-8-6-11(7-9-13)10-15-14(20)16-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,16,20).
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-phenylthiourea?
1-[(4-nitrophenyl)methyl]-3-phenylthiourea has a molecular weight of 287.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 135077106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).