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

C12H15N3S — CID 115580668

IUPAC1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cccc(C#N)c1
InChIInChI=1S/C12H15N3S/c1-9(2)15-12(16)14-8-11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyQLAKSBLHXQVJPP-UHFFFAOYSA-N
MW233.34 g/mol
LogP1.93
Rot. Bonds3

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

1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea (PubChem CID 115580668) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
PubChem CID115580668
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cccc(C#N)c1
InChIInChI=1S/C12H15N3S/c1-9(2)15-12(16)14-8-11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyQLAKSBLHXQVJPP-UHFFFAOYSA-N
XLogP1.93
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.93
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-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea (CID 115580668) is 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea?
The InChIKey is QLAKSBLHXQVJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(2)15-12(16)14-8-11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea?
1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea has a molecular weight of 233.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 115580668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).