1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea

C17H18ClFN2S2 — CID 3271545

IUPAC1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea
SMILESCC(CNC(=S)Nc1ccccc1F)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClFN2S2/c1-12(11-23-14-8-6-13(18)7-9-14)10-20-17(22)21-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H2,20,21,22)
InChIKeyUUFWNAWMSUYBQO-UHFFFAOYSA-N
MW368.93 g/mol
LogP5.19
Rot. Bonds6

About 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea

1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea (PubChem CID 3271545) has the molecular formula C17H18ClFN2S2 and a molecular weight of 368.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea
PubChem CID3271545
Molecular FormulaC17H18ClFN2S2
Molecular Weight368.93 g/mol
Exact Mass368.06
IUPAC Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea
SMILESCC(CNC(=S)Nc1ccccc1F)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClFN2S2/c1-12(11-23-14-8-6-13(18)7-9-14)10-20-17(22)21-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H2,20,21,22)
InChIKeyUUFWNAWMSUYBQO-UHFFFAOYSA-N
XLogP5.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.93
LogP ≤ 55.19
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-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 8669047
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea
CID 5058213
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
1-[1-(4-ethylphenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 19675054
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-fluorophenyl)thiourea
CID 8790059
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
2-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 43916012
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-(2-fluorophenyl)-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]thiourea
CID 9468573
1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 92693799

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea (CID 3271545) is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea is CC(CNC(=S)Nc1ccccc1F)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is UUFWNAWMSUYBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2S2/c1-12(11-23-14-8-6-13(18)7-9-14)10-20-17(22)21-16-5-3-2-4-15(16)19/h2-9,12H,10-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea?
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 368.93 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 3271545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).