[(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea

C13H19N4S+ — CID 8008736

IUPAC[(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea
SMILESC[n+]1ccccc1[C@H]1CCCC/C1=N/NC(N)=S
InChIInChI=1S/C13H18N4S/c1-17-9-5-4-8-12(17)10-6-2-3-7-11(10)15-16-13(14)18/h4-5,8-10H,2-3,6-7H2,1H3,(H2-,14,16,18)/p+1/b15-11-/t10-/m0/s1
InChIKeyRUWVOGUYRTZNEA-NVRAKJRWSA-O
MW263.39 g/mol
LogP1.36
Rot. Bonds2

About [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea

[(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea (PubChem CID 8008736) has the molecular formula C13H19N4S+ and a molecular weight of 263.39 g/mol. Its IUPAC name is [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea
PubChem CID8008736
Molecular FormulaC13H19N4S+
Molecular Weight263.39 g/mol
Exact Mass263.13
IUPAC Name[(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea
SMILESC[n+]1ccccc1[C@H]1CCCC/C1=N/NC(N)=S
InChIInChI=1S/C13H18N4S/c1-17-9-5-4-8-12(17)10-6-2-3-7-11(10)15-16-13(14)18/h4-5,8-10H,2-3,6-7H2,1H3,(H2-,14,16,18)/p+1/b15-11-/t10-/m0/s1
InChIKeyRUWVOGUYRTZNEA-NVRAKJRWSA-O
XLogP1.36
TPSA54.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 51.36
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-benzylcyclohexylidene)amino]thiourea
CID 24859540
[(2-pyridin-2-ylcyclohexylidene)amino]urea
CID 5146946
[(E)-[(2R)-2-pyridin-2-ylcyclohexylidene]amino]urea
CID 98151079
[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea
CID 100978173
(cyclopentylideneamino)thiourea
CID 690102
[(Z)-[(2E)-2-(carbamothioylhydrazinylidene)cyclohexylidene]amino]thiourea
CID 6399292
4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide
CID 8983404
(NE)-N-[(2R)-2-phenylcyclohexylidene]hydroxylamine
CID 98298121
(NZ)-N-[(2S)-2-phenylcyclohexylidene]hydroxylamine
CID 92524008
3,4,5-trimethoxy-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]benzamide
CID 8974483
2-(2-methoxyanilino)-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]acetamide
CID 11935372
[(4-propan-2-ylcyclohexylidene)amino]thiourea
CID 65212366

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea?
The IUPAC name of [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea (CID 8008736) is [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea is C[n+]1ccccc1[C@H]1CCCC/C1=N/NC(N)=S.
What is the InChIKey of [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea?
The InChIKey is RUWVOGUYRTZNEA-NVRAKJRWSA-O. The full InChI is InChI=1S/C13H18N4S/c1-17-9-5-4-8-12(17)10-6-2-3-7-11(10)15-16-13(14)18/h4-5,8-10H,2-3,6-7H2,1H3,(H2-,14,16,18)/p+1/b15-11-/t10-/m0/s1.
What are the key properties of [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea?
[(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea has a molecular weight of 263.39 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea is sourced from PubChem (CID 8008736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).