1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea

C18H21FN2OS — CID 100752360

IUPAC1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
SMILESCc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H21FN2OS/c1-12-4-9-17(10-13(12)2)22-11-14(3)20-18(23)21-16-7-5-15(19)6-8-16/h4-10,14H,11H2,1-3H3,(H2,20,21,23)/t14-/m1/s1
InChIKeyTYUJKPCUNVDIGD-CQSZACIVSA-N
MW332.44 g/mol
LogP4.20
Rot. Bonds5

About 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea

1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea (PubChem CID 100752360) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
PubChem CID100752360
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC Name1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
SMILESCc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H21FN2OS/c1-12-4-9-17(10-13(12)2)22-11-14(3)20-18(23)21-16-7-5-15(19)6-8-16/h4-10,14H,11H2,1-3H3,(H2,20,21,23)/t14-/m1/s1
InChIKeyTYUJKPCUNVDIGD-CQSZACIVSA-N
XLogP4.20
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.20
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-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
CID 133230996
4-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100752898
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 133230991
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 133230923

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea (CID 100752360) is 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea is Cc1ccc(OC[C@@H](C)NC(=S)Nc2ccc(F)cc2)cc1C.
What is the InChIKey of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea?
The InChIKey is TYUJKPCUNVDIGD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-12-4-9-17(10-13(12)2)22-11-14(3)20-18(23)21-16-7-5-15(19)6-8-16/h4-10,14H,11H2,1-3H3,(H2,20,21,23)/t14-/m1/s1.
What are the key properties of 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea?
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea has a molecular weight of 332.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 100752360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).