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

C12H16F2N2OS2 — CID 7941529

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS2/c1-8(7-17-2)15-12(18)16-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11H,7H2,1-2H3,(H2,15,16,18)/t8-/m0/s1
InChIKeyHAFAPRNKEXCGHR-QMMMGPOBSA-N
MW306.40 g/mol
LogP3.32
Rot. Bonds6

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 7941529) 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-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID7941529
Molecular FormulaC12H16F2N2OS2
Molecular Weight306.40 g/mol
Exact Mass306.07
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2OS2/c1-8(7-17-2)15-12(18)16-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11H,7H2,1-2H3,(H2,15,16,18)/t8-/m0/s1
InChIKeyHAFAPRNKEXCGHR-QMMMGPOBSA-N
XLogP3.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 7941529) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is HAFAPRNKEXCGHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F2N2OS2/c1-8(7-17-2)15-12(18)16-9-3-5-10(6-4-9)19-11(13)14/h3-6,8,11H,7H2,1-2H3,(H2,15,16,18)/t8-/m0/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 306.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 7941529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).