N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide

C18H27N3O2S — CID 17199239

IUPACN-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)CC)c1
InChIInChI=1S/C18H27N3O2S/c1-4-6-7-11-16(22)21-18(24)20-15-10-8-9-14(12-15)17(23)19-13(3)5-2/h8-10,12-13H,4-7,11H2,1-3H3,(H,19,23)(H2,20,21,22,24)
InChIKeyCWVHJABJYLNSEC-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.61
Rot. Bonds8

About N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide

N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide (PubChem CID 17199239) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
PubChem CID17199239
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)CC)c1
InChIInChI=1S/C18H27N3O2S/c1-4-6-7-11-16(22)21-18(24)20-15-10-8-9-14(12-15)17(23)19-13(3)5-2/h8-10,12-13H,4-7,11H2,1-3H3,(H,19,23)(H2,20,21,22,24)
InChIKeyCWVHJABJYLNSEC-UHFFFAOYSA-N
XLogP3.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.61
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-(pentanoylcarbamothioylamino)benzamide
CID 17199208
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-[(2R)-butan-2-yl]-3-(hexanoylamino)benzamide
CID 42579564
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
CID 17199205
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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide?
The IUPAC name of N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide (CID 17199239) is N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide is CCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)CC)c1.
What is the InChIKey of N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide?
The InChIKey is CWVHJABJYLNSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-6-7-11-16(22)21-18(24)20-15-10-8-9-14(12-15)17(23)19-13(3)5-2/h8-10,12-13H,4-7,11H2,1-3H3,(H,19,23)(H2,20,21,22,24).
What are the key properties of N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide?
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide has a molecular weight of 349.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 17199239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).