N-butyl-3-(octanoylcarbamothioylamino)benzamide

C20H31N3O2S — CID 17197277

IUPACN-butyl-3-(octanoylcarbamothioylamino)benzamide
SMILESCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCCCC)c1
InChIInChI=1S/C20H31N3O2S/c1-3-5-7-8-9-13-18(24)23-20(26)22-17-12-10-11-16(15-17)19(25)21-14-6-4-2/h10-12,15H,3-9,13-14H2,1-2H3,(H,21,25)(H2,22,23,24,26)
InChIKeyIIRLESXCWCQYGS-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.39
Rot. Bonds11

About N-butyl-3-(octanoylcarbamothioylamino)benzamide

N-butyl-3-(octanoylcarbamothioylamino)benzamide (PubChem CID 17197277) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-butyl-3-(octanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-butyl-3-(octanoylcarbamothioylamino)benzamide
PubChem CID17197277
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-butyl-3-(octanoylcarbamothioylamino)benzamide
SMILESCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCCCC)c1
InChIInChI=1S/C20H31N3O2S/c1-3-5-7-8-9-13-18(24)23-20(26)22-17-12-10-11-16(15-17)19(25)21-14-6-4-2/h10-12,15H,3-9,13-14H2,1-2H3,(H,21,25)(H2,22,23,24,26)
InChIKeyIIRLESXCWCQYGS-UHFFFAOYSA-N
XLogP4.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(octanoylcarbamothioylamino)benzamide?
The IUPAC name of N-butyl-3-(octanoylcarbamothioylamino)benzamide (CID 17197277) is N-butyl-3-(octanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-butyl-3-(octanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-butyl-3-(octanoylcarbamothioylamino)benzamide is CCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NCCCC)c1.
What is the InChIKey of N-butyl-3-(octanoylcarbamothioylamino)benzamide?
The InChIKey is IIRLESXCWCQYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-3-5-7-8-9-13-18(24)23-20(26)22-17-12-10-11-16(15-17)19(25)21-14-6-4-2/h10-12,15H,3-9,13-14H2,1-2H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of N-butyl-3-(octanoylcarbamothioylamino)benzamide?
N-butyl-3-(octanoylcarbamothioylamino)benzamide has a molecular weight of 377.55 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(octanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 17197277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).