1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea

C12H16F2N2OS2 — CID 8624695

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@@H](CO)NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS2/c1-2-8(7-17)15-12(18)16-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,18)/t8-/m0/s1
InChIKeyWEVNZDOYKXKFJD-QMMMGPOBSA-N
MW306.40 g/mol
LogP3.06
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea (PubChem CID 8624695) has the molecular formula C12H16F2N2OS2 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea
PubChem CID8624695
Molecular FormulaC12H16F2N2OS2
Molecular Weight306.40 g/mol
Exact Mass306.07
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@@H](CO)NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS2/c1-2-8(7-17)15-12(18)16-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,18)/t8-/m0/s1
InChIKeyWEVNZDOYKXKFJD-QMMMGPOBSA-N
XLogP3.06
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea
CID 2377835
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
N-(3-hydroxypropyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731279
1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608
1-Cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
CID 3913511
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2406176
1-(4-Difluoromethylsulfanyl-phenyl)-3-(1,2,2-trimethyl-propyl)-thiourea
CID 5062393
1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea
CID 57400221
1-(3-Fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea
CID 71991859
1-[2-(2,2-Difluoroethylsulfanyl)-5-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea
CID 72117497

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea (CID 8624695) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea is CC[C@@H](CO)NC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea?
The InChIKey is WEVNZDOYKXKFJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F2N2OS2/c1-2-8(7-17)15-12(18)16-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,18)/t8-/m0/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea has a molecular weight of 306.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]thiourea is sourced from PubChem (CID 8624695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).