N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide

C19H29N3O3S — CID 4954149

IUPACN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1C(C)CC
InChIInChI=1S/C19H29N3O3S/c1-4-6-7-12-17(23)20-19(26)22-21-18(24)13-25-16-11-9-8-10-15(16)14(3)5-2/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,24)(H2,20,22,23,26)
InChIKeyHZSBSVJVGFEPKA-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.18
Rot. Bonds9

About N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide

N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide (PubChem CID 4954149) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
PubChem CID4954149
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1C(C)CC
InChIInChI=1S/C19H29N3O3S/c1-4-6-7-12-17(23)20-19(26)22-21-18(24)13-25-16-11-9-8-10-15(16)14(3)5-2/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,24)(H2,20,22,23,26)
InChIKeyHZSBSVJVGFEPKA-UHFFFAOYSA-N
XLogP3.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750
N'-[2-(2-butan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955561
N'-[2-(2-propan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955562
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3902782
(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187333
N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-4-butoxybenzohydrazide
CID 8714581
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188192
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957160

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide (CID 4954149) is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The canonical SMILES for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1C(C)CC.
What is the InChIKey of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The InChIKey is HZSBSVJVGFEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-4-6-7-12-17(23)20-19(26)22-21-18(24)13-25-16-11-9-8-10-15(16)14(3)5-2/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide has a molecular weight of 379.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide is sourced from PubChem (CID 4954149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).