1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea

C13H20N2OS — CID 9218078

IUPAC1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
SMILESCCNC(=S)N[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C13H20N2OS/c1-4-12(15-13(17)14-5-2)10-6-8-11(16-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H2,14,15,17)/t12-/m0/s1
InChIKeyHZFYRDIYVOLKBA-LBPRGKRZSA-N
MW252.38 g/mol
LogP2.63
Rot. Bonds5

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

1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea (PubChem CID 9218078) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
PubChem CID9218078
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
SMILESCCNC(=S)N[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C13H20N2OS/c1-4-12(15-13(17)14-5-2)10-6-8-11(16-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H2,14,15,17)/t12-/m0/s1
InChIKeyHZFYRDIYVOLKBA-LBPRGKRZSA-N
XLogP2.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.63
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-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
CID 9218074
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
CID 9218072
1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea (CID 9218078) is 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea is CCNC(=S)N[C@@H](CC)c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea?
The InChIKey is HZFYRDIYVOLKBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-12(15-13(17)14-5-2)10-6-8-11(16-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H2,14,15,17)/t12-/m0/s1.
What are the key properties of 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea?
1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea has a molecular weight of 252.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 9218078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).