1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea

C16H23FN2S2 — CID 100689537

IUPAC1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NCCCSC2CCCCC2)c1
InChIInChI=1S/C16H23FN2S2/c17-13-6-4-7-14(12-13)19-16(20)18-10-5-11-21-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,18,19,20)
InChIKeyKVRRXVLZMYEUBM-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.57
Rot. Bonds6

About 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea

1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea (PubChem CID 100689537) has the molecular formula C16H23FN2S2 and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
PubChem CID100689537
Molecular FormulaC16H23FN2S2
Molecular Weight326.51 g/mol
Exact Mass326.13
IUPAC Name1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NCCCSC2CCCCC2)c1
InChIInChI=1S/C16H23FN2S2/c17-13-6-4-7-14(12-13)19-16(20)18-10-5-11-21-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,18,19,20)
InChIKeyKVRRXVLZMYEUBM-UHFFFAOYSA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
CID 100689137
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100689630
1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 100690118
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
CID 100602819
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 92541839
1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 92541837
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea
CID 17266760

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea (CID 100689537) is 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea is Fc1cccc(NC(=S)NCCCSC2CCCCC2)c1.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea?
The InChIKey is KVRRXVLZMYEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S2/c17-13-6-4-7-14(12-13)19-16(20)18-10-5-11-21-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,18,19,20).
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea?
1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea has a molecular weight of 326.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 100689537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).