1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea

C16H16ClFN2S — CID 100673593

IUPAC1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H16ClFN2S/c17-13-4-1-5-15(11-13)20-16(21)19-10-2-3-12-6-8-14(18)9-7-12/h1,4-9,11H,2-3,10H2,(H2,19,20,21)
InChIKeyUVCMHTFUMPAQAY-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.40
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea

1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea (PubChem CID 100673593) has the molecular formula C16H16ClFN2S and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
PubChem CID100673593
Molecular FormulaC16H16ClFN2S
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H16ClFN2S/c17-13-4-1-5-15(11-13)20-16(21)19-10-2-3-12-6-8-14(18)9-7-12/h1,4-9,11H,2-3,10H2,(H2,19,20,21)
InChIKeyUVCMHTFUMPAQAY-UHFFFAOYSA-N
XLogP4.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
N'-(3-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948432
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea (CID 100673593) is 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea is Fc1ccc(CCCNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
The InChIKey is UVCMHTFUMPAQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2S/c17-13-4-1-5-15(11-13)20-16(21)19-10-2-3-12-6-8-14(18)9-7-12/h1,4-9,11H,2-3,10H2,(H2,19,20,21).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea?
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea has a molecular weight of 322.84 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea is sourced from PubChem (CID 100673593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).