1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea

C12H15N3OS — CID 8678641

IUPAC1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCCC#N)cc1
InChIInChI=1S/C12H15N3OS/c1-16-11-5-3-10(4-6-11)9-15-12(17)14-8-2-7-13/h3-6H,2,8-9H2,1H3,(H2,14,15,17)
InChIKeyCJBKKXWKOAZLEP-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.57
Rot. Bonds5

About 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea

1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 8678641) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID8678641
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCCC#N)cc1
InChIInChI=1S/C12H15N3OS/c1-16-11-5-3-10(4-6-11)9-15-12(17)14-8-2-7-13/h3-6H,2,8-9H2,1H3,(H2,14,15,17)
InChIKeyCJBKKXWKOAZLEP-UHFFFAOYSA-N
XLogP1.57
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8743081
2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8743080
1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902041
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
3-[2-(4-methoxyphenyl)ethylamino]propanenitrile
CID 43082695
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 8678641) is 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NCCC#N)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is CJBKKXWKOAZLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-16-11-5-3-10(4-6-11)9-15-12(17)14-8-2-7-13/h3-6H,2,8-9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8678641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).