[4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid

C19H36N2O3S — CID 138568252

IUPAC[4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid
SMILESCC(C)C(C)/C=C/C(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)S
InChIInChI=1S/C19H36N2O3S/c1-14(2)15(3)8-9-16(22)20-12-10-19(6,7)24-13-11-18(4,5)21-17(23)25/h8-9,14-15H,10-13H2,1-7H3,(H,20,22)(H2,21,23,25)/b9-8+
InChIKeyKDQUIFYPTFLMFK-CMDGGOBGSA-N
MW372.58 g/mol
LogP3.94
Rot. Bonds11

About [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid

[4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid (PubChem CID 138568252) has the molecular formula C19H36N2O3S and a molecular weight of 372.58 g/mol. Its IUPAC name is [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid.

Molecular Properties

Compound Name[4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid
PubChem CID138568252
Molecular FormulaC19H36N2O3S
Molecular Weight372.58 g/mol
Exact Mass372.24
IUPAC Name[4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid
SMILESCC(C)C(C)/C=C/C(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)S
InChIInChI=1S/C19H36N2O3S/c1-14(2)15(3)8-9-16(22)20-12-10-19(6,7)24-13-11-18(4,5)21-17(23)25/h8-9,14-15H,10-13H2,1-7H3,(H,20,22)(H2,21,23,25)/b9-8+
InChIKeyKDQUIFYPTFLMFK-CMDGGOBGSA-N
XLogP3.94
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-acetamido-3-methylbutoxy)-3-methylbutyl]-2-methylpropanamide;ethane
CID 166141093
[2-methyl-4-[2-methyl-5-(4-methylpent-2-ynylamino)-5-oxopentan-2-yl]oxybutan-2-yl]carbamothioic S-acid
CID 138568254
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
N-[3-[2-methyl-4-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxybutan-2-yl]oxypropyl]prop-2-enamide
CID 144596587
N-[4-(2,5-dimethylnonan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 146359275
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
N-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]acetamide
CID 144960921
N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
methyl N-[2-methyl-4-(2-methyl-5-oxopentan-2-yl)oxybutan-2-yl]carbamate
CID 166658175
ethane;4-methyl-N-[2-methyl-4-[2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]butan-2-yl]oxybutan-2-yl]pentanamide
CID 156817336

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid?
The IUPAC name of [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid (CID 138568252) is [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid.
What is the SMILES notation for [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid?
The canonical SMILES for [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid is CC(C)C(C)/C=C/C(=O)NCCC(C)(C)OCCC(C)(C)NC(=O)S.
What is the InChIKey of [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid?
The InChIKey is KDQUIFYPTFLMFK-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H36N2O3S/c1-14(2)15(3)8-9-16(22)20-12-10-19(6,7)24-13-11-18(4,5)21-17(23)25/h8-9,14-15H,10-13H2,1-7H3,(H,20,22)(H2,21,23,25)/b9-8+.
What are the key properties of [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid?
[4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid has a molecular weight of 372.58 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(E)-4,5-dimethylhex-2-enoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]carbamothioic S-acid is sourced from PubChem (CID 138568252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).