1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea

C13H19N3S — CID 91941313

IUPAC1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)CCc1cccc(C)c1
InChIInChI=1S/C13H19N3S/c1-10-5-4-6-12(9-10)8-7-11(2)15-16-13(17)14-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,17)
InChIKeyNCZUXFCIQFMURG-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.40
Rot. Bonds4

About 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea

1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea (PubChem CID 91941313) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea
PubChem CID91941313
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)CCc1cccc(C)c1
InChIInChI=1S/C13H19N3S/c1-10-5-4-6-12(9-10)8-7-11(2)15-16-13(17)14-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,17)
InChIKeyNCZUXFCIQFMURG-UHFFFAOYSA-N
XLogP2.40
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea 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

[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea
CID 5380292
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
2-(3-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-ylideneamino)acetamide
CID 3693486
N'-[(Z)-4-phenylbutan-2-ylideneamino]oxamide
CID 9120882
N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
CID 62365344
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273
N-(3-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
CID 62365693
N-methyl-1-[3-[2-(3-methylphenyl)ethyl]phenyl]methanamine
CID 145495304
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 2211712

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea (CID 91941313) is 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea is CNC(=S)NN=C(C)CCc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea?
The InChIKey is NCZUXFCIQFMURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-5-4-6-12(9-10)8-7-11(2)15-16-13(17)14-3/h4-6,9H,7-8H2,1-3H3,(H2,14,16,17).
What are the key properties of 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea?
1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea has a molecular weight of 249.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methylphenyl)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 91941313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).