[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea

C17H26N4S — CID 168535340

IUPAC[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(C)c(CN2CCC(C)CC2)c1
InChIInChI=1S/C17H26N4S/c1-12-4-6-21(7-5-12)11-16-9-13(2)8-15(14(16)3)10-19-20-17(18)22/h8-10,12H,4-7,11H2,1-3H3,(H3,18,20,22)
InChIKeyKBOMUFNRFVVGSU-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.70
Rot. Bonds4

About [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea

[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea (PubChem CID 168535340) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea
PubChem CID168535340
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(C)c(CN2CCC(C)CC2)c1
InChIInChI=1S/C17H26N4S/c1-12-4-6-21(7-5-12)11-16-9-13(2)8-15(14(16)3)10-19-20-17(18)22/h8-10,12H,4-7,11H2,1-3H3,(H3,18,20,22)
InChIKeyKBOMUFNRFVVGSU-UHFFFAOYSA-N
XLogP2.70
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.70
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'}

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Related Compounds

[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
(2R)-4-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,2-dimethylpiperazine
CID 99946878
(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154922775
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
1-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-phenylhydrazine
CID 169385846
[5-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 90649431
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915687
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 131917300
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572544

Frequently Asked Questions

What is the IUPAC name of [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea (CID 168535340) is [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea is Cc1cc(C=NNC(N)=S)c(C)c(CN2CCC(C)CC2)c1.
What is the InChIKey of [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is KBOMUFNRFVVGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S/c1-12-4-6-21(7-5-12)11-16-9-13(2)8-15(14(16)3)10-19-20-17(18)22/h8-10,12H,4-7,11H2,1-3H3,(H3,18,20,22).
What are the key properties of [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea?
[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 318.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).