1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea

C13H20N2OS — CID 9096213

IUPAC1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea
SMILESCCNC(=S)N[C@@H](C)c1cc(C)ccc1OC
InChIInChI=1S/C13H20N2OS/c1-5-14-13(17)15-10(3)11-8-9(2)6-7-12(11)16-4/h6-8,10H,5H2,1-4H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyKHYZYSUZVXWUNK-JTQLQIEISA-N
MW252.38 g/mol
LogP2.55
Rot. Bonds4

About 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea

1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea (PubChem CID 9096213) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea
PubChem CID9096213
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea
SMILESCCNC(=S)N[C@@H](C)c1cc(C)ccc1OC
InChIInChI=1S/C13H20N2OS/c1-5-14-13(17)15-10(3)11-8-9(2)6-7-12(11)16-4/h6-8,10H,5H2,1-4H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyKHYZYSUZVXWUNK-JTQLQIEISA-N
XLogP2.55
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.55
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-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
2-ethyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butanamide
CID 78813044
2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 47116871
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386334
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842890
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 51390311
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675268
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 43697668
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,3-dimethylbutanamide
CID 51212300

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea (CID 9096213) is 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea is CCNC(=S)N[C@@H](C)c1cc(C)ccc1OC.
What is the InChIKey of 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea?
The InChIKey is KHYZYSUZVXWUNK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2OS/c1-5-14-13(17)15-10(3)11-8-9(2)6-7-12(11)16-4/h6-8,10H,5H2,1-4H3,(H2,14,15,17)/t10-/m0/s1.
What are the key properties of 1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea?
1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea has a molecular weight of 252.38 g/mol, XLogP of 2.55, 4 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-(2-methoxy-5-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 9096213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).