5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide

C23H17ClN2O3S — CID 22780591

IUPAC5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc4c(O)cccc34)o2)cc1Cl
InChIInChI=1S/C23H17ClN2O3S/c1-13-8-9-14(12-17(13)24)20-10-11-21(29-20)22(28)26-23(30)25-18-6-2-5-16-15(18)4-3-7-19(16)27/h2-12,27H,1H3,(H2,25,26,28,30)
InChIKeyVXTXFHYBRICDPN-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.89
Rot. Bonds3

About 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide

5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 22780591) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
PubChem CID22780591
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Name5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc4c(O)cccc34)o2)cc1Cl
InChIInChI=1S/C23H17ClN2O3S/c1-13-8-9-14(12-17(13)24)20-10-11-21(29-20)22(28)26-23(30)25-18-6-2-5-16-15(18)4-3-7-19(16)27/h2-12,27H,1H3,(H2,25,26,28,30)
InChIKeyVXTXFHYBRICDPN-UHFFFAOYSA-N
XLogP5.89
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
5-(3-chloro-4-methylphenyl)-N-(quinolin-8-ylcarbamothioyl)furan-2-carboxamide
CID 5206936
5-(2,3-dichlorophenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 23095039
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17317037
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 4047498
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
5-(4-chlorophenyl)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 4262761
5-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)furan-2-carboxamide
CID 878115

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide (CID 22780591) is 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc4c(O)cccc34)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is VXTXFHYBRICDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-13-8-9-14(12-17(13)24)20-10-11-21(29-20)22(28)26-23(30)25-18-6-2-5-16-15(18)4-3-7-19(16)27/h2-12,27H,1H3,(H2,25,26,28,30).
What are the key properties of 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide?
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 5.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 22780591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).