1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea

C11H12N4S — CID 15836297

IUPAC1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea
SMILESC/C(CC#N)=N\NC(=S)Nc1ccccc1
InChIInChI=1S/C11H12N4S/c1-9(7-8-12)14-15-11(16)13-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H2,13,15,16)/b14-9+
InChIKeyDFXUSQRZUHNDNM-NTEUORMPSA-N
MW232.31 g/mol
LogP2.26
Rot. Bonds3

About 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea

1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea (PubChem CID 15836297) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea
PubChem CID15836297
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea
SMILESC/C(CC#N)=N\NC(=S)Nc1ccccc1
InChIInChI=1S/C11H12N4S/c1-9(7-8-12)14-15-11(16)13-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H2,13,15,16)/b14-9+
InChIKeyDFXUSQRZUHNDNM-NTEUORMPSA-N
XLogP2.26
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea 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-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-phenyl-3-[(E)-[(2E)-2-(phenylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
CID 14325233
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-phenyl-3-[(E)-1-phenylhexylideneamino]thiourea
CID 6391805
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
CID 6941507
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
1-[(E)-[2-(cyanomethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 19579301
ethyl 2-ethyl-3-(phenylcarbamothioylhydrazinylidene)butanoate
CID 5088683
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea (CID 15836297) is 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea is C/C(CC#N)=N\NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea?
The InChIKey is DFXUSQRZUHNDNM-NTEUORMPSA-N. The full InChI is InChI=1S/C11H12N4S/c1-9(7-8-12)14-15-11(16)13-10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H2,13,15,16)/b14-9+.
What are the key properties of 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea?
1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea has a molecular weight of 232.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea is sourced from PubChem (CID 15836297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).