1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea

C11H13N3O2S — CID 87927226

IUPAC1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea
SMILESCOc1ccc(NC(=O)N(S)CCC#N)cc1
InChIInChI=1S/C11H13N3O2S/c1-16-10-5-3-9(4-6-10)13-11(15)14(17)8-2-7-12/h3-6,17H,2,8H2,1H3,(H,13,15)
InChIKeyWDZBXKINMISLPQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.29
Rot. Bonds4

About 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea

1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea (PubChem CID 87927226) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea
PubChem CID87927226
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea
SMILESCOc1ccc(NC(=O)N(S)CCC#N)cc1
InChIInChI=1S/C11H13N3O2S/c1-16-10-5-3-9(4-6-10)13-11(15)14(17)8-2-7-12/h3-6,17H,2,8H2,1H3,(H,13,15)
InChIKeyWDZBXKINMISLPQ-UHFFFAOYSA-N
XLogP2.29
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
CID 51050088
3-(4-methoxyphenyl)-1,1-dipropylurea
CID 3574765
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
1-(2-aminoethyl)-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 55151509
1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea
CID 2807290
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222823
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
N-(2-cyanoethyl)-2-(4-methoxyanilino)-N-methylbenzamide
CID 60609840
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
2-[cyanomethyl(ethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 37426429
1,3-bis(4-methoxyphenyl)urea
CID 139045428
2-(dipropylamino)-N-(4-methoxyphenyl)acetamide
CID 54817180

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea (CID 87927226) is 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea is COc1ccc(NC(=O)N(S)CCC#N)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea?
The InChIKey is WDZBXKINMISLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-16-10-5-3-9(4-6-10)13-11(15)14(17)8-2-7-12/h3-6,17H,2,8H2,1H3,(H,13,15).
What are the key properties of 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea?
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea has a molecular weight of 251.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87927226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).