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

C16H16F2N2OS — CID 8656099

IUPAC1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H16F2N2OS/c1-10(11-3-8-14(17)15(18)9-11)19-16(22)20-12-4-6-13(21-2)7-5-12/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyQNDBVQGEBJTGAJ-SNVBAGLBSA-N
MW322.38 g/mol
LogP4.02
Rot. Bonds4

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

1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 8656099) has the molecular formula C16H16F2N2OS and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID8656099
Molecular FormulaC16H16F2N2OS
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N[C@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H16F2N2OS/c1-10(11-3-8-14(17)15(18)9-11)19-16(22)20-12-4-6-13(21-2)7-5-12/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyQNDBVQGEBJTGAJ-SNVBAGLBSA-N
XLogP4.02
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.02
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-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8629092
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 9376391
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea
CID 8678768
(1S)-N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81367859
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea (CID 8656099) is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N[C@H](C)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is QNDBVQGEBJTGAJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16F2N2OS/c1-10(11-3-8-14(17)15(18)9-11)19-16(22)20-12-4-6-13(21-2)7-5-12/h3-10H,1-2H3,(H2,19,20,22)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea?
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 322.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 8656099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).