1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea

C13H16FN3OS — CID 9469539

IUPAC1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C13H16FN3OS/c14-10-5-7-11(8-6-10)15-13(19)17-16-12(18)9-3-1-2-4-9/h5-9H,1-4H2,(H,16,18)(H2,15,17,19)
InChIKeyGKCDAJCDQGKSTE-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.33
Rot. Bonds2

About 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea

1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea (PubChem CID 9469539) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
PubChem CID9469539
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C13H16FN3OS/c14-10-5-7-11(8-6-10)15-13(19)17-16-12(18)9-3-1-2-4-9/h5-9H,1-4H2,(H,16,18)(H2,15,17,19)
InChIKeyGKCDAJCDQGKSTE-UHFFFAOYSA-N
XLogP2.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea
CID 3839475
(3R)-3-[[(4-fluorophenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 9085378
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
CID 914747
1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
CID 9469288
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea (CID 9469539) is 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)C1CCCC1.
What is the InChIKey of 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea?
The InChIKey is GKCDAJCDQGKSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-10-5-7-11(8-6-10)15-13(19)17-16-12(18)9-3-1-2-4-9/h5-9H,1-4H2,(H,16,18)(H2,15,17,19).
What are the key properties of 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea?
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea has a molecular weight of 281.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9469539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).