1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea

C12H18N2OS — CID 9218074

IUPAC1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
SMILESCC[C@H](NC(=S)NC)c1ccc(OC)cc1
InChIInChI=1S/C12H18N2OS/c1-4-11(14-12(16)13-2)9-5-7-10(15-3)8-6-9/h5-8,11H,4H2,1-3H3,(H2,13,14,16)/t11-/m0/s1
InChIKeySEPBOZQZGXXEFX-NSHDSACASA-N
MW238.36 g/mol
LogP2.24
Rot. Bonds4

About 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea (PubChem CID 9218074) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
PubChem CID9218074
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
SMILESCC[C@H](NC(=S)NC)c1ccc(OC)cc1
InChIInChI=1S/C12H18N2OS/c1-4-11(14-12(16)13-2)9-5-7-10(15-3)8-6-9/h5-8,11H,4H2,1-3H3,(H2,13,14,16)/t11-/m0/s1
InChIKeySEPBOZQZGXXEFX-NSHDSACASA-N
XLogP2.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.24
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-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218078
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
CID 9218072
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651831
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
1-(2-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693807
1-(2-ethoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215505
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100653290

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea?
The IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea (CID 9218074) is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea.
What is the SMILES notation for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea?
The canonical SMILES for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea is CC[C@H](NC(=S)NC)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea?
The InChIKey is SEPBOZQZGXXEFX-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2OS/c1-4-11(14-12(16)13-2)9-5-7-10(15-3)8-6-9/h5-8,11H,4H2,1-3H3,(H2,13,14,16)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea?
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea has a molecular weight of 238.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea is sourced from PubChem (CID 9218074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).