1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea

C20H26N2OS — CID 100752115

IUPAC1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](C)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H26N2OS/c1-13-6-7-15(3)19(10-13)22-20(24)21-17(5)12-23-18-9-8-14(2)16(4)11-18/h6-11,17H,12H2,1-5H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyVAFWCJYOKPRCGO-KRWDZBQOSA-N
MW342.51 g/mol
LogP4.67
Rot. Bonds5

About 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea

1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 100752115) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID100752115
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](C)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H26N2OS/c1-13-6-7-15(3)19(10-13)22-20(24)21-17(5)12-23-18-9-8-14(2)16(4)11-18/h6-11,17H,12H2,1-5H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyVAFWCJYOKPRCGO-KRWDZBQOSA-N
XLogP4.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.67
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
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
N-[1-(3,4-dimethylphenoxy)propan-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 133262161
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-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea (CID 100752115) is 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)N[C@@H](C)COc2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is VAFWCJYOKPRCGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-13-6-7-15(3)19(10-13)22-20(24)21-17(5)12-23-18-9-8-14(2)16(4)11-18/h6-11,17H,12H2,1-5H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea?
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 342.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 100752115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).