N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide

C20H23N3S — CID 3166053

IUPACN-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=NC(=S)N1CCCCC1)c1ccccc1
InChIInChI=1S/C20H23N3S/c1-16-10-6-7-13-18(16)21-19(17-11-4-2-5-12-17)22-20(24)23-14-8-3-9-15-23/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,21,22,24)
InChIKeyRRBLPJXZIVCJAL-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.62
Rot. Bonds2

About N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide

N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide (PubChem CID 3166053) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide
PubChem CID3166053
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC NameN-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide
SMILESCc1ccccc1NC(=NC(=S)N1CCCCC1)c1ccccc1
InChIInChI=1S/C20H23N3S/c1-16-10-6-7-13-18(16)21-19(17-11-4-2-5-12-17)22-20(24)23-14-8-3-9-15-23/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,21,22,24)
InChIKeyRRBLPJXZIVCJAL-UHFFFAOYSA-N
XLogP4.62
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
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

N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628888
N'-(2-methylanilino)azepane-1-carboximidamide
CID 10037578
2-[(2-methylphenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 4873353
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
N-(2-methylphenyl)-3-piperidin-1-ylazetidine-1-carboxamide
CID 23140153
N-(2-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111145
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
N-(2-methylphenyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132258
1-(cyclohexanecarbonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 113006064

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide?
The IUPAC name of N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide (CID 3166053) is N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide?
The canonical SMILES for N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide is Cc1ccccc1NC(=NC(=S)N1CCCCC1)c1ccccc1.
What is the InChIKey of N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide?
The InChIKey is RRBLPJXZIVCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-16-10-6-7-13-18(16)21-19(17-11-4-2-5-12-17)22-20(24)23-14-8-3-9-15-23/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,21,22,24).
What are the key properties of N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide?
N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide has a molecular weight of 337.49 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide is sourced from PubChem (CID 3166053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).