1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea

C13H17N3O2S — CID 2956532

IUPAC1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17N3O2S/c1-9-8-11(16(17)18)6-7-12(9)15-13(19)14-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,14,15,19)
InChIKeyKYBMQGGUUSCPKN-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.13
Rot. Bonds3

About 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea

1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea (PubChem CID 2956532) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea
PubChem CID2956532
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17N3O2S/c1-9-8-11(16(17)18)6-7-12(9)15-13(19)14-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,14,15,19)
InChIKeyKYBMQGGUUSCPKN-UHFFFAOYSA-N
XLogP3.13
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.13
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

N-benzyl-2-methyl-4-nitroaniline
CID 2851650
1-(4-Nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2878808
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-Ethyl-2-methyl-4-nitroaniline
CID 643521
1-Cyclopentyl-3-(2,3-dimethylphenyl)thiourea
CID 800148
1-Cyclopentyl-3-(2-methylphenyl)thiourea
CID 886247
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
N-(2-Methoxyethyl)-N'-(2-methyl-4-nitrophenyl)thiourea
CID 2954909
N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 2964163
N-methyl-N'-(3-methyl-4-nitrophenyl)thiourea
CID 2983176
1-(2-Methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea
CID 8620218
1-Cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679937

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea (CID 2956532) is 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea is Cc1cc([N+](=O)[O-])ccc1NC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea?
The InChIKey is KYBMQGGUUSCPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-8-11(16(17)18)6-7-12(9)15-13(19)14-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,14,15,19).
What are the key properties of 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea?
1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea has a molecular weight of 279.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea is sourced from PubChem (CID 2956532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).