1-cyclooctyl-3-(4-nitrophenyl)thiourea

C15H21N3O2S — CID 8627304

IUPAC1-cyclooctyl-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C15H21N3O2S/c19-18(20)14-10-8-13(9-11-14)17-15(21)16-12-6-4-2-1-3-5-7-12/h8-12H,1-7H2,(H2,16,17,21)
InChIKeyGZSSYNXJRNCJLK-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.99
Rot. Bonds3

About 1-cyclooctyl-3-(4-nitrophenyl)thiourea

1-cyclooctyl-3-(4-nitrophenyl)thiourea (PubChem CID 8627304) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-nitrophenyl)thiourea
PubChem CID8627304
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-cyclooctyl-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C15H21N3O2S/c19-18(20)14-10-8-13(9-11-14)17-15(21)16-12-6-4-2-1-3-5-7-12/h8-12H,1-7H2,(H2,16,17,21)
InChIKeyGZSSYNXJRNCJLK-UHFFFAOYSA-N
XLogP3.99
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.99
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-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
CID 8684631
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cycloheptyl-3-phenylthiourea
CID 4085620
N-cyclododecyl-4-nitrobenzamide
CID 19168070
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-cyclooctyl-3-(4-nitrophenyl)thiourea (CID 8627304) is 1-cyclooctyl-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-cyclooctyl-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-cyclooctyl-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NC2CCCCCCC2)cc1.
What is the InChIKey of 1-cyclooctyl-3-(4-nitrophenyl)thiourea?
The InChIKey is GZSSYNXJRNCJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-18(20)14-10-8-13(9-11-14)17-15(21)16-12-6-4-2-1-3-5-7-12/h8-12H,1-7H2,(H2,16,17,21).
What are the key properties of 1-cyclooctyl-3-(4-nitrophenyl)thiourea?
1-cyclooctyl-3-(4-nitrophenyl)thiourea has a molecular weight of 307.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8627304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).