N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide

C23H29N3O4S — CID 90780123

IUPACN-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide
SMILESCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(C)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H29N3O4S/c1-5-6-7-8-20(27)24-17-9-11-18(12-10-17)25-23(31)26-22(28)16-13-15(2)21(30-4)19(14-16)29-3/h9-14H,5-8H2,1-4H3,(H,24,27)(H2,25,26,28,31)
InChIKeyUELBDSDFUVHXKH-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.66
Rot. Bonds9

About N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide

N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide (PubChem CID 90780123) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide
PubChem CID90780123
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide
SMILESCCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(C)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H29N3O4S/c1-5-6-7-8-20(27)24-17-9-11-18(12-10-17)25-23(31)26-22(28)16-13-15(2)21(30-4)19(14-16)29-3/h9-14H,5-8H2,1-4H3,(H,24,27)(H2,25,26,28,31)
InChIKeyUELBDSDFUVHXKH-UHFFFAOYSA-N
XLogP4.66
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
CID 91310284
N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4951613
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3769873
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
3,4,5-trimethoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2236592
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide?
The IUPAC name of N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide (CID 90780123) is N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide.
What is the SMILES notation for N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide?
The canonical SMILES for N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide is CCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(C)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide?
The InChIKey is UELBDSDFUVHXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-6-7-8-20(27)24-17-9-11-18(12-10-17)25-23(31)26-22(28)16-13-15(2)21(30-4)19(14-16)29-3/h9-14H,5-8H2,1-4H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide?
N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide has a molecular weight of 443.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide is sourced from PubChem (CID 90780123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).