1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea

C16H17FN2S2 — CID 2171119

IUPAC1-(4-fluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCC1=CC=C(C=C1)SCCNC(=S)NC2=CC=C(C=C2)F
InChIInChI=1S/C16H17FN2S2/c1-12-2-8-15(9-3-12)21-11-10-18-16(20)19-14-6-4-13(17)5-7-14/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeyYXFLVHOMNLXUCF-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.20
Rot. Bonds5

About 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea

1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea (PubChem CID 2171119) has the molecular formula C16H17FN2S2 and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea
PubChem CID2171119
Molecular FormulaC16H17FN2S2
Molecular Weight320.50 g/mol
Exact Mass320.08
IUPAC Name1-(4-fluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCC1=CC=C(C=C1)SCCNC(=S)NC2=CC=C(C=C2)F
InChIInChI=1S/C16H17FN2S2/c1-12-2-8-15(9-3-12)21-11-10-18-16(20)19-14-6-4-13(17)5-7-14/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeyYXFLVHOMNLXUCF-UHFFFAOYSA-N
XLogP4.20
TPSA81.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity311

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-{2-[(4-Methylphenyl)sulfanyl]ethyl}-3-phenylthiourea
CID 2172121
1-(4-Fluorobenzyl)-3-(2-fluorophenyl)thiourea
CID 882708
N-{3-[(4-chlorophenyl)thio]-2-methylpropyl}-N'-(3-methylphenyl)thiourea
CID 3271333
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2-ethylphenyl)thiourea
CID 3577877
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea
CID 3577878
1-Benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea
CID 4272764
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
1-(4-Butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 2020334
N-benzyl-N'-(2-fluorophenyl)-N-isopropylthiourea
CID 2731778
1-Benzyl-3-(4-fluorophenyl)thiourea
CID 730483
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644

Frequently Asked Questions

What is the IUPAC name of 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea?
The IUPAC name of 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea (CID 2171119) is 1-(4-fluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea?
The canonical SMILES for 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea is CC1=CC=C(C=C1)SCCNC(=S)NC2=CC=C(C=C2)F.
What is the InChIKey of 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea?
The InChIKey is YXFLVHOMNLXUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S2/c1-12-2-8-15(9-3-12)21-11-10-18-16(20)19-14-6-4-13(17)5-7-14/h2-9H,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea?
1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea has a molecular weight of 320.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Fluorophenyl)-3-{2-[(4-methylphenyl)sulfanyl]ethyl}thiourea is sourced from PubChem (CID 2171119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).