N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide

C23H18N4O3S — CID 87308908

IUPACN-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1
InChIInChI=1S/C23H18N4O3S/c1-14-11-12-20(30-14)22(29)26-27-23(31)25-21(28)17-13-19(15-7-3-2-4-8-15)24-18-10-6-5-9-16(17)18/h2-13H,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyCBMSBSQGTBUNEK-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.75
Rot. Bonds3

About N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide

N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide (PubChem CID 87308908) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide
PubChem CID87308908
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC NameN-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide
SMILESCc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1
InChIInChI=1S/C23H18N4O3S/c1-14-11-12-20(30-14)22(29)26-27-23(31)25-21(28)17-13-19(15-7-3-2-4-8-15)24-18-10-6-5-9-16(17)18/h2-13H,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyCBMSBSQGTBUNEK-UHFFFAOYSA-N
XLogP3.75
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252
N-[(5-methylfuran-2-yl)-phenylmethyl]-2-phenylquinoline-4-carboxamide
CID 71170471
1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
CID 12938019
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea
CID 9425509
N'-(2,5-dimethylfuran-3-carbonyl)-2-(4-methoxyphenyl)quinoline-4-carbohydrazide
CID 9468216
1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
CID 24651612
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
N-(2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 769490
2-phenyl-N-(propan-2-ylideneamino)quinoline-4-carboxamide
CID 3731183
2-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)quinoline-4-carboxamide
CID 4095752

Frequently Asked Questions

What is the IUPAC name of N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide (CID 87308908) is N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide is Cc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1.
What is the InChIKey of N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is CBMSBSQGTBUNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-14-11-12-20(30-14)22(29)26-27-23(31)25-21(28)17-13-19(15-7-3-2-4-8-15)24-18-10-6-5-9-16(17)18/h2-13H,1H3,(H,26,29)(H2,25,27,28,31).
What are the key properties of N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide?
N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5-methylfuran-2-carbonyl)amino]carbamothioyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 87308908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).