1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea

C13H17N3S — CID 115579207

IUPAC1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H17N3S/c1-10(2)15-13(17)16(3)9-12-6-4-5-11(7-12)8-14/h4-7,10H,9H2,1-3H3,(H,15,17)
InChIKeyASOWEHDVDBPOJS-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.27
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea

1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea (PubChem CID 115579207) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
PubChem CID115579207
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H17N3S/c1-10(2)15-13(17)16(3)9-12-6-4-5-11(7-12)8-14/h4-7,10H,9H2,1-3H3,(H,15,17)
InChIKeyASOWEHDVDBPOJS-UHFFFAOYSA-N
XLogP2.27
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115589435
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
CID 115580668
3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64895922
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea
CID 53320206
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
N-[1-[(3-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55580507
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
CID 77058539

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea (CID 115579207) is 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea is CC(C)NC(=S)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
The InChIKey is ASOWEHDVDBPOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10(2)15-13(17)16(3)9-12-6-4-5-11(7-12)8-14/h4-7,10H,9H2,1-3H3,(H,15,17).
What are the key properties of 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea?
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea has a molecular weight of 247.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea is sourced from PubChem (CID 115579207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).