1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea

C12H15N3S — CID 7942269

IUPAC1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)CCC#N)c1
InChIInChI=1S/C12H15N3S/c1-10-5-3-6-11(9-10)14-12(16)15(2)8-4-7-13/h3,5-6,9H,4,8H2,1-2H3,(H,14,16)
InChIKeyUDAMSTDMLLKRFL-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.54
Rot. Bonds3

About 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea

1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea (PubChem CID 7942269) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
PubChem CID7942269
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)CCC#N)c1
InChIInChI=1S/C12H15N3S/c1-10-5-3-6-11(9-10)14-12(16)15(2)8-4-7-13/h3,5-6,9H,4,8H2,1-2H3,(H,14,16)
InChIKeyUDAMSTDMLLKRFL-UHFFFAOYSA-N
XLogP2.54
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 9241565
1-cyano-N-(3-methylphenyl)methanethioamide
CID 4569195
1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214527
N,N-bis(2-cyanoethyl)-2-(3-methylanilino)acetamide
CID 78821946
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819905
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
3-(3,5-dimethylphenyl)-1-methyl-1-(3-methylphenyl)thiourea
CID 71821658
2-[2-cyanoethyl(2-morpholin-4-ylethyl)amino]-N-(3-methylphenyl)acetamide
CID 78821303
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea (CID 7942269) is 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(C)CCC#N)c1.
What is the InChIKey of 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea?
The InChIKey is UDAMSTDMLLKRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-10-5-3-6-11(9-10)14-12(16)15(2)8-4-7-13/h3,5-6,9H,4,8H2,1-2H3,(H,14,16).
What are the key properties of 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea?
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea has a molecular weight of 233.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 7942269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).