1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea

C16H17N3S — CID 125466323

IUPAC1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea
SMILESCNC(=S)N=C(Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-12-7-6-10-14(11-12)18-15(19-16(20)17-2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,17,18,19,20)
InChIKeyGPEIXJBQFZOTFW-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.36
Rot. Bonds2

About 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea

1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea (PubChem CID 125466323) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea
PubChem CID125466323
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea
SMILESCNC(=S)N=C(Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-12-7-6-10-14(11-12)18-15(19-16(20)17-2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,17,18,19,20)
InChIKeyGPEIXJBQFZOTFW-UHFFFAOYSA-N
XLogP3.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[anilino(phenyl)methylidene]-3-phenylthiourea
CID 2853502
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
1-benzhydrylidene-3-(3-methylphenyl)urea
CID 5196240
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-benzamido-3-(3-methylphenyl)urea
CID 19798346
N-(3-methylphenyl)-2-oxo-2-phenylacetamide
CID 82117205
1-(3-methylphenyl)-3-[(Z)-(2-methyl-1-phenylpropylidene)amino]thiourea
CID 6510688
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 2968363
N-[4-[(3-methylphenyl)carbamoylamino]phenyl]sulfonylbenzamide
CID 22921487
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea?
The IUPAC name of 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea (CID 125466323) is 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea.
What is the SMILES notation for 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea?
The canonical SMILES for 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea is CNC(=S)N=C(Nc1cccc(C)c1)c1ccccc1.
What is the InChIKey of 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea?
The InChIKey is GPEIXJBQFZOTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-12-7-6-10-14(11-12)18-15(19-16(20)17-2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea?
1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea has a molecular weight of 283.40 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea is sourced from PubChem (CID 125466323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).