1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea

C15H19N5S — CID 9241154

IUPAC1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
SMILESCC(C)CCNC(=S)N/N=C\c1cnc2ccccc2n1
InChIInChI=1S/C15H19N5S/c1-11(2)7-8-16-15(21)20-18-10-12-9-17-13-5-3-4-6-14(13)19-12/h3-6,9-11H,7-8H2,1-2H3,(H2,16,20,21)/b18-10-
InChIKeyZRNKQRVTZDYAQQ-ZDLGFXPLSA-N
MW301.42 g/mol
LogP2.47
Rot. Bonds5

About 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea

1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea (PubChem CID 9241154) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
PubChem CID9241154
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
SMILESCC(C)CCNC(=S)N/N=C\c1cnc2ccccc2n1
InChIInChI=1S/C15H19N5S/c1-11(2)7-8-16-15(21)20-18-10-12-9-17-13-5-3-4-6-14(13)19-12/h3-6,9-11H,7-8H2,1-2H3,(H2,16,20,21)/b18-10-
InChIKeyZRNKQRVTZDYAQQ-ZDLGFXPLSA-N
XLogP2.47
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.47
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-propan-2-yl-N'-[(Z)-quinoxalin-2-ylmethylideneamino]oxamide
CID 9352105
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
CID 11938271
1-phenyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]urea
CID 9243242
4-ethyl-N-[(Z)-quinoxalin-2-ylmethylideneamino]benzamide
CID 9234354
4-hydroxy-N-[(Z)-quinoxalin-2-ylmethylideneamino]benzamide
CID 9212160
1,2-bis[(E)-quinoxalin-2-ylmethylideneamino]guanidine
CID 127033482
(E)-N-(4-methylpentyl)-3-quinoxalin-2-ylprop-2-enamide
CID 33075877
4-[2-(quinoxalin-2-ylmethylidene)hydrazinyl]benzoic acid
CID 3363664
N-(quinoxalin-2-ylmethylideneamino)cyclopropanecarboxamide
CID 1223964
N-[(Z)-quinoxalin-2-ylmethylideneamino]pyridine-2-carboxamide
CID 9194647
N-[(Z)-quinoxalin-2-ylmethylideneamino]-2-(2,4,6-trimethylanilino)acetamide
CID 9040004

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea (CID 9241154) is 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea is CC(C)CCNC(=S)N/N=C\c1cnc2ccccc2n1.
What is the InChIKey of 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
The InChIKey is ZRNKQRVTZDYAQQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C15H19N5S/c1-11(2)7-8-16-15(21)20-18-10-12-9-17-13-5-3-4-6-14(13)19-12/h3-6,9-11H,7-8H2,1-2H3,(H2,16,20,21)/b18-10-.
What are the key properties of 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea?
1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea has a molecular weight of 301.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 9241154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).