1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea

C13H17FN2OS — CID 115605177

IUPAC1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCCC2)cc1F
InChIInChI=1S/C13H17FN2OS/c1-17-12-7-6-10(8-11(12)14)16-13(18)15-9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H2,15,16,18)
InChIKeyBAXKHLXYHUQPAD-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.06
Rot. Bonds3

About 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea

1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea (PubChem CID 115605177) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
PubChem CID115605177
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCCC2)cc1F
InChIInChI=1S/C13H17FN2OS/c1-17-12-7-6-10(8-11(12)14)16-13(18)15-9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H2,15,16,18)
InChIKeyBAXKHLXYHUQPAD-UHFFFAOYSA-N
XLogP3.06
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
N-(3-fluoro-4-methoxyphenyl)cycloheptanamine
CID 43380636
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(cyclohexylcarbamothioylamino)-3-(3,4-dimethoxyphenyl)urea
CID 1295411
1-cyclopropyl-3-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]thiourea
CID 8603844
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 53488470
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea (CID 115605177) is 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NC2CCCC2)cc1F.
What is the InChIKey of 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea?
The InChIKey is BAXKHLXYHUQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-17-12-7-6-10(8-11(12)14)16-13(18)15-9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H2,15,16,18).
What are the key properties of 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea?
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea has a molecular weight of 268.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea is sourced from PubChem (CID 115605177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).