1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea

C19H21N5S — CID 10545897

IUPAC1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea
SMILESCCCCNC(=S)NNc1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C19H21N5S/c1-2-3-13-20-19(25)24-23-18-17(14-9-5-4-6-10-14)21-15-11-7-8-12-16(15)22-18/h4-12H,2-3,13H2,1H3,(H,22,23)(H2,20,24,25)
InChIKeyFPLIANXOUYYTNZ-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.89
Rot. Bonds6

About 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea

1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea (PubChem CID 10545897) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea
PubChem CID10545897
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea
SMILESCCCCNC(=S)NNc1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C19H21N5S/c1-2-3-13-20-19(25)24-23-18-17(14-9-5-4-6-10-14)21-15-11-7-8-12-16(15)22-18/h4-12H,2-3,13H2,1H3,(H,22,23)(H2,20,24,25)
InChIKeyFPLIANXOUYYTNZ-UHFFFAOYSA-N
XLogP3.89
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
N',N'-dimethyl-N-(3-phenylquinoxalin-2-yl)propane-1,3-diamine
CID 18549017
1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea
CID 99803071
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
N-butyl-4-phenylbenzamide
CID 3637649
2-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]ethanol
CID 23910902
1-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-pentylthiourea
CID 9220474
3-phenyl-N-(4-phenylphenyl)quinoxalin-2-amine
CID 166918238
1-benzyl-3-undecylthiourea
CID 19651318
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea (CID 10545897) is 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea is CCCCNC(=S)NNc1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea?
The InChIKey is FPLIANXOUYYTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-2-3-13-20-19(25)24-23-18-17(14-9-5-4-6-10-14)21-15-11-7-8-12-16(15)22-18/h4-12H,2-3,13H2,1H3,(H,22,23)(H2,20,24,25).
What are the key properties of 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea?
1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea has a molecular weight of 351.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea is sourced from PubChem (CID 10545897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).