N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide

C16H20N4S — CID 135794197

IUPACN-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)N/N=C\c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C16H20N4S/c1-12-6-8-20(9-7-12)16(21)19-18-11-13-10-17-15-5-3-2-4-14(13)15/h2-5,10-12,17H,6-9H2,1H3,(H,19,21)/b18-11-
InChIKeyFBNMBNXKMJATSD-WQRHYEAKSA-N
MW300.43 g/mol
LogP3.11
Rot. Bonds2

About N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide

N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide (PubChem CID 135794197) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide
PubChem CID135794197
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)N/N=C\c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C16H20N4S/c1-12-6-8-20(9-7-12)16(21)19-18-11-13-10-17-15-5-3-2-4-14(13)15/h2-5,10-12,17H,6-9H2,1H3,(H,19,21)/b18-11-
InChIKeyFBNMBNXKMJATSD-WQRHYEAKSA-N
XLogP3.11
TPSA43.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.11
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'}

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Related Compounds

N-(1H-indol-3-ylmethylideneamino)cyclobutanecarboxamide
CID 154480630
N-[(Z)-1H-indol-3-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 135794199
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
N-[(E)-1H-indol-3-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135646971
(1R,6S)-N-[(E)-1H-indol-3-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 135733521
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-methyloxamide
CID 135814043
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
CID 136661043
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766222
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 136774398
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]cyclopropane-1-carboxamide
CID 135766218

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide (CID 135794197) is N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide is CC1CCN(C(=S)N/N=C\c2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide?
The InChIKey is FBNMBNXKMJATSD-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H20N4S/c1-12-6-8-20(9-7-12)16(21)19-18-11-13-10-17-15-5-3-2-4-14(13)15/h2-5,10-12,17H,6-9H2,1H3,(H,19,21)/b18-11-.
What are the key properties of N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide?
N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 135794197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).