1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea

C11H13N3O2S — CID 7942249

IUPAC1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2S/c1-7-2-3-9(6-10(7)14(15)16)13-11(17)12-8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H2,12,13,17)
InChIKeyVGWUOSSYLMMIFC-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.35
Rot. Bonds3

About 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea

1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea (PubChem CID 7942249) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
PubChem CID7942249
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2S/c1-7-2-3-9(6-10(7)14(15)16)13-11(17)12-8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H2,12,13,17)
InChIKeyVGWUOSSYLMMIFC-UHFFFAOYSA-N
XLogP2.35
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.35
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-cyclopropyl-3-(3-iodo-4-methylphenyl)thiourea
CID 8679311
1-(2-hydroxycyclohexyl)-3-(4-methyl-3-nitrophenyl)urea
CID 110923455
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658
3-methyl-N-(4-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 107067148
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
2-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79382754
1-cyclopropyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
CID 798123

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea?
The IUPAC name of 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea (CID 7942249) is 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea.
What is the SMILES notation for 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea?
The canonical SMILES for 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea is Cc1ccc(NC(=S)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea?
The InChIKey is VGWUOSSYLMMIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-2-3-9(6-10(7)14(15)16)13-11(17)12-8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H2,12,13,17).
What are the key properties of 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea?
1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea has a molecular weight of 251.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea is sourced from PubChem (CID 7942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).