N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

C22H20ClN3O2S — CID 22778393

IUPACN-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1
InChIInChI=1S/C22H20ClN3O2S/c1-2-6-20(27)24-14-7-3-8-15(13-14)25-22(29)26-21(28)18-11-4-10-17-16(18)9-5-12-19(17)23/h3-5,7-13H,2,6H2,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyZXAGHQBQDBZJBM-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.36
Rot. Bonds5

About N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 22778393) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
PubChem CID22778393
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC NameN-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1
InChIInChI=1S/C22H20ClN3O2S/c1-2-6-20(27)24-14-7-3-8-15(13-14)25-22(29)26-21(28)18-11-4-10-17-16(18)9-5-12-19(17)23/h3-5,7-13H,2,6H2,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyZXAGHQBQDBZJBM-UHFFFAOYSA-N
XLogP5.36
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
5-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 2231897
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[3-(butanoylamino)phenyl]-2-chlorobenzamide
CID 17187534
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
CID 22778583
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
5-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22775522

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (CID 22778393) is N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is ZXAGHQBQDBZJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-2-6-20(27)24-14-7-3-8-15(13-14)25-22(29)26-21(28)18-11-4-10-17-16(18)9-5-12-19(17)23/h3-5,7-13H,2,6H2,1H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 425.94 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 22778393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).