N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C18H14N4O4S — CID 5029064

IUPACN-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1ccnc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C18H14N4O4S/c1-11-7-8-19-16(9-11)20-18(27)21-17(23)15-6-5-14(26-15)12-3-2-4-13(10-12)22(24)25/h2-10H,1H3,(H2,19,20,21,23,27)
InChIKeySGLFGPVCAKJOPP-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.69
Rot. Bonds4

About N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 5029064) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID5029064
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC NameN-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCc1ccnc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C18H14N4O4S/c1-11-7-8-19-16(9-11)20-18(27)21-17(23)15-6-5-14(26-15)12-3-2-4-13(10-12)22(24)25/h2-10H,1H3,(H2,19,20,21,23,27)
InChIKeySGLFGPVCAKJOPP-UHFFFAOYSA-N
XLogP3.69
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3407771
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
N-(6-methyl-2-pyridinyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 738264
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 5029064) is N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is SGLFGPVCAKJOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-11-7-8-19-16(9-11)20-18(27)21-17(23)15-6-5-14(26-15)12-3-2-4-13(10-12)22(24)25/h2-10H,1H3,(H2,19,20,21,23,27).
What are the key properties of N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-pyridinyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 5029064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).