1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea

C10H12F2N2S — CID 8678768

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C10H12F2N2S/c1-6(14-10(15)13-2)7-3-4-8(11)9(12)5-7/h3-6H,1-2H3,(H2,13,14,15)/t6-/m0/s1
InChIKeyLPFQAMURJRJKIE-LURJTMIESA-N
MW230.28 g/mol
LogP2.12
Rot. Bonds2

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea (PubChem CID 8678768) has the molecular formula C10H12F2N2S and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea
PubChem CID8678768
Molecular FormulaC10H12F2N2S
Molecular Weight230.28 g/mol
Exact Mass230.07
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C10H12F2N2S/c1-6(14-10(15)13-2)7-3-4-8(11)9(12)5-7/h3-6H,1-2H3,(H2,13,14,15)/t6-/m0/s1
InChIKeyLPFQAMURJRJKIE-LURJTMIESA-N
XLogP2.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675506
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 41096263
4-[1-[1-(3,4-difluorophenyl)ethylamino]ethyl]phenol
CID 43680984
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 43131289

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea (CID 8678768) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea is CNC(=S)N[C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea?
The InChIKey is LPFQAMURJRJKIE-LURJTMIESA-N. The full InChI is InChI=1S/C10H12F2N2S/c1-6(14-10(15)13-2)7-3-4-8(11)9(12)5-7/h3-6H,1-2H3,(H2,13,14,15)/t6-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea has a molecular weight of 230.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea is sourced from PubChem (CID 8678768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).