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

C18H27N3O3S — CID 4925750

IUPACN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1C(C)CC
InChIInChI=1S/C18H27N3O3S/c1-4-6-11-16(22)19-18(25)21-20-17(23)12-24-15-10-8-7-9-14(15)13(3)5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)(H2,19,21,22,25)
InChIKeyOCRATMZTRAILJK-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.79
Rot. Bonds8

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

N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide (PubChem CID 4925750) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
PubChem CID4925750
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)COc1ccccc1C(C)CC
InChIInChI=1S/C18H27N3O3S/c1-4-6-11-16(22)19-18(25)21-20-17(23)12-24-15-10-8-7-9-14(15)13(3)5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)(H2,19,21,22,25)
InChIKeyOCRATMZTRAILJK-UHFFFAOYSA-N
XLogP2.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]hexanamide
CID 4954149
N'-[2-(2-butan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955561
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3902782
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
N'-[2-(2-propan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955562
(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187333
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-4-butoxybenzohydrazide
CID 8714581
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957160
N-(butylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188311
2-(2-butan-2-ylphenoxy)-N-(4-butoxyphenyl)acetamide
CID 4939634
N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188192

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide?
The IUPAC name of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide (CID 4925750) is N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide?
The canonical SMILES for N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)COc1ccccc1C(C)CC.
What is the InChIKey of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide?
The InChIKey is OCRATMZTRAILJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-4-6-11-16(22)19-18(25)21-20-17(23)12-24-15-10-8-7-9-14(15)13(3)5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,23)(H2,19,21,22,25).
What are the key properties of N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide?
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide has a molecular weight of 365.50 g/mol, XLogP of 2.79, 8 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]pentanamide is sourced from PubChem (CID 4925750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).