N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

C22H20ClN3O2S — CID 22778394

IUPACN-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-2-5-20(27)24-14-10-12-15(13-11-14)25-22(29)26-21(28)18-8-3-7-17-16(18)6-4-9-19(17)23/h3-4,6-13H,2,5H2,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeySFZWPOBLIDCCOX-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.36
Rot. Bonds5

About N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide

N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 22778394) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
PubChem CID22778394
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-2-5-20(27)24-14-10-12-15(13-11-14)25-22(29)26-21(28)18-8-3-7-17-16(18)6-4-9-19(17)23/h3-4,6-13H,2,5H2,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeySFZWPOBLIDCCOX-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-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
propyl 4-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]benzoate
CID 22778583
5-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 2231897
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17202756
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17334641
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
5-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22775522

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide (CID 22778394) is N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is SFZWPOBLIDCCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-2-5-20(27)24-14-10-12-15(13-11-14)25-22(29)26-21(28)18-8-3-7-17-16(18)6-4-9-19(17)23/h3-4,6-13H,2,5H2,1H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide?
N-[[4-(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-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 22778394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).