5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide

C18H15ClN4O4S — CID 15956642

IUPAC5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C18H15ClN4O4S/c1-25-14-9-15(26-2)21-17(20-14)23-18(28)22-16(24)13-8-7-12(27-13)10-5-3-4-6-11(10)19/h3-9H,1-2H3,(H2,20,21,22,23,24,28)
InChIKeyNZZINNAQPNXOKA-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.53
Rot. Bonds5

About 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide

5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 15956642) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
PubChem CID15956642
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C18H15ClN4O4S/c1-25-14-9-15(26-2)21-17(20-14)23-18(28)22-16(24)13-8-7-12(27-13)10-5-3-4-6-11(10)19/h3-9H,1-2H3,(H2,20,21,22,23,24,28)
InChIKeyNZZINNAQPNXOKA-UHFFFAOYSA-N
XLogP3.53
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 11654388
5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 10668776
5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 4010622
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1396155
5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 51188744
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 5094011
5-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 945346
N-[(4-acetylphenyl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1395394
N-[(2-cyanophenyl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 22776568

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide (CID 15956642) is 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide is COc1cc(OC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1.
What is the InChIKey of 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is NZZINNAQPNXOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c1-25-14-9-15(26-2)21-17(20-14)23-18(28)22-16(24)13-8-7-12(27-13)10-5-3-4-6-11(10)19/h3-9H,1-2H3,(H2,20,21,22,23,24,28).
What are the key properties of 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide?
5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 15956642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).