1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea

C17H18F2N2OS — CID 100652514

IUPAC1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C17H18F2N2OS/c1-3-16(11-4-7-13(22-2)8-5-11)21-17(23)20-12-6-9-14(18)15(19)10-12/h4-10,16H,3H2,1-2H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyKMTVZYSJASONOE-MRXNPFEDSA-N
MW336.41 g/mol
LogP4.41
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea

1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea (PubChem CID 100652514) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
PubChem CID100652514
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C17H18F2N2OS/c1-3-16(11-4-7-13(22-2)8-5-11)21-17(23)20-12-6-9-14(18)15(19)10-12/h4-10,16H,3H2,1-2H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyKMTVZYSJASONOE-MRXNPFEDSA-N
XLogP4.41
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.41
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-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650729
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651983
1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215512
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea (CID 100652514) is 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea is CC[C@@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(OC)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea?
The InChIKey is KMTVZYSJASONOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-3-16(11-4-7-13(22-2)8-5-11)21-17(23)20-12-6-9-14(18)15(19)10-12/h4-10,16H,3H2,1-2H3,(H2,20,21,23)/t16-/m1/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea?
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea has a molecular weight of 336.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100652514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).