3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide

C17H25N3O2S — CID 17197737

IUPAC3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-10-15(21)20-17(23)19-14-9-7-8-13(11-14)16(22)18-12(2)3/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyUNPNEPQIAMJRET-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.22
Rot. Bonds7

About 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide

3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide (PubChem CID 17197737) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
PubChem CID17197737
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-4-5-6-10-15(21)20-17(23)19-14-9-7-8-13(11-14)16(22)18-12(2)3/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,22)(H2,19,20,21,23)
InChIKeyUNPNEPQIAMJRET-UHFFFAOYSA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.22
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

N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 26161976

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
The IUPAC name of 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide (CID 17197737) is 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide is CCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1.
What is the InChIKey of 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
The InChIKey is UNPNEPQIAMJRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-5-6-10-15(21)20-17(23)19-14-9-7-8-13(11-14)16(22)18-12(2)3/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide?
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide has a molecular weight of 335.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide is sourced from PubChem (CID 17197737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).