1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea

C18H23N5S — CID 11938271

IUPAC1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)N/N=C\c2cnc3ccccc3n2)CCC[C@@H]1C
InChIInChI=1S/C18H23N5S/c1-12-6-5-9-15(13(12)2)22-18(24)23-20-11-14-10-19-16-7-3-4-8-17(16)21-14/h3-4,7-8,10-13,15H,5-6,9H2,1-2H3,(H2,22,23,24)/b20-11-/t12-,13+,15-/m0/s1
InChIKeyBOCSDJZCLPJTSW-XDJMIODTSA-N
MW341.48 g/mol
LogP3.25
Rot. Bonds3

About 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea

1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea (PubChem CID 11938271) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
PubChem CID11938271
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)N/N=C\c2cnc3ccccc3n2)CCC[C@@H]1C
InChIInChI=1S/C18H23N5S/c1-12-6-5-9-15(13(12)2)22-18(24)23-20-11-14-10-19-16-7-3-4-8-17(16)21-14/h3-4,7-8,10-13,15H,5-6,9H2,1-2H3,(H2,22,23,24)/b20-11-/t12-,13+,15-/m0/s1
InChIKeyBOCSDJZCLPJTSW-XDJMIODTSA-N
XLogP3.25
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclohexyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
CID 9216690
N-(quinoxalin-2-ylmethylideneamino)cyclopropanecarboxamide
CID 1223964
1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
CID 9241154
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049
(E)-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]-3-quinoxalin-2-ylprop-2-enamide
CID 9353235
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
N-propan-2-yl-N'-[(Z)-quinoxalin-2-ylmethylideneamino]oxamide
CID 9352105
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1,2-bis[(E)-quinoxalin-2-ylmethylideneamino]guanidine
CID 127033482
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea (CID 11938271) is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea is C[C@H]1[C@@H](NC(=S)N/N=C\c2cnc3ccccc3n2)CCC[C@@H]1C.
What is the InChIKey of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
The InChIKey is BOCSDJZCLPJTSW-XDJMIODTSA-N. The full InChI is InChI=1S/C18H23N5S/c1-12-6-5-9-15(13(12)2)22-18(24)23-20-11-14-10-19-16-7-3-4-8-17(16)21-14/h3-4,7-8,10-13,15H,5-6,9H2,1-2H3,(H2,22,23,24)/b20-11-/t12-,13+,15-/m0/s1.
What are the key properties of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea has a molecular weight of 341.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 11938271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).