N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C23H29N3O3S — CID 26161976

IUPACN-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-5-6-13-21(27)24-18-10-8-11-19(15-18)25-23(30)26-22(28)17-9-7-12-20(14-17)29-16(2)3/h7-12,14-16H,4-6,13H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyDIEZZYPXINSRGP-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.12
Rot. Bonds9

About N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 26161976) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID26161976
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-5-6-13-21(27)24-18-10-8-11-19(15-18)25-23(30)26-22(28)17-9-7-12-20(14-17)29-16(2)3/h7-12,14-16H,4-6,13H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyDIEZZYPXINSRGP-UHFFFAOYSA-N
XLogP5.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17235910
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 26161971
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 26161976) is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1.
What is the InChIKey of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is DIEZZYPXINSRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-5-6-13-21(27)24-18-10-8-11-19(15-18)25-23(30)26-22(28)17-9-7-12-20(14-17)29-16(2)3/h7-12,14-16H,4-6,13H2,1-3H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 427.57 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 26161976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).