1-(2-methyl-5-nitrophenyl)-3-phenylthiourea

C14H13N3O2S — CID 686935

IUPAC1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C14H13N3O2S/c1-10-7-8-12(17(18)19)9-13(10)16-14(20)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,20)
InChIKeySDHSUONIAWKDSC-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.71
Rot. Bonds3

About 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea

1-(2-methyl-5-nitrophenyl)-3-phenylthiourea (PubChem CID 686935) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
PubChem CID686935
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C14H13N3O2S/c1-10-7-8-12(17(18)19)9-13(10)16-14(20)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,20)
InChIKeySDHSUONIAWKDSC-UHFFFAOYSA-N
XLogP3.71
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.71
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-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
CID 19317020
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea (CID 686935) is 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea is Cc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea?
The InChIKey is SDHSUONIAWKDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-7-8-12(17(18)19)9-13(10)16-14(20)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,20).
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea?
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea has a molecular weight of 287.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-phenylthiourea is sourced from PubChem (CID 686935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).