N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide

C18H17Cl2N3O2S — CID 17202800

IUPACN-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C18H17Cl2N3O2S/c1-2-3-16(24)21-14-4-6-15(7-5-14)22-18(26)23-17(25)11-8-12(19)10-13(20)9-11/h4-10H,2-3H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyGXYZQHOUBFGHCU-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.86
Rot. Bonds5

About N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide

N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide (PubChem CID 17202800) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
PubChem CID17202800
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C18H17Cl2N3O2S/c1-2-3-16(24)21-14-4-6-15(7-5-14)22-18(26)23-17(25)11-8-12(19)10-13(20)9-11/h4-10H,2-3H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyGXYZQHOUBFGHCU-UHFFFAOYSA-N
XLogP4.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.86
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

3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
CID 87280785
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3769873
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide (CID 17202800) is N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide?
The InChIKey is GXYZQHOUBFGHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c1-2-3-16(24)21-14-4-6-15(7-5-14)22-18(26)23-17(25)11-8-12(19)10-13(20)9-11/h4-10H,2-3H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide?
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide has a molecular weight of 410.33 g/mol, XLogP of 4.86, 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]-3,5-dichlorobenzamide is sourced from PubChem (CID 17202800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).