2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide

C20H22ClN3O3S — CID 21215486

IUPAC2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-3-4-9-18(25)23-16-11-10-13(12-17(16)27-2)22-20(28)24-19(26)14-7-5-6-8-15(14)21/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyDKDBNZSCZDCFER-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.60
Rot. Bonds7

About 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide

2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 21215486) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID21215486
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-3-4-9-18(25)23-16-11-10-13(12-17(16)27-2)22-20(28)24-19(26)14-7-5-6-8-15(14)21/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyDKDBNZSCZDCFER-UHFFFAOYSA-N
XLogP4.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.60
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

5-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 2231897
2,5-dichloro-N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 17115543
2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 17115591
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
3-chloro-4-methoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2178714
2-chloro-N-[2-methoxy-4-[(4-phenylbenzoyl)carbamothioylamino]phenyl]benzamide
CID 17115563
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4028321
2-chloro-N-[4-[(2,2-diphenylacetyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 17317115
3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 3699062
2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
CID 134110313
N-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17111386

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide (CID 21215486) is 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is DKDBNZSCZDCFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-3-4-9-18(25)23-16-11-10-13(12-17(16)27-2)22-20(28)24-19(26)14-7-5-6-8-15(14)21/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,25)(H2,22,24,26,28).
What are the key properties of 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 419.93 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 21215486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).