ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate

C15H33NOS — CID 142299949

IUPACethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate
SMILESCC.CC(C)OC(=S)NC(C)(C)CCC(C)(C)C
InChIInChI=1S/C13H27NOS.C2H6/c1-10(2)15-11(16)14-13(6,7)9-8-12(3,4)5;1-2/h10H,8-9H2,1-7H3,(H,14,16);1-2H3
InChIKeyKEJOXVZSUFAUBS-UHFFFAOYSA-N
MW275.50 g/mol
LogP4.92
Rot. Bonds4

About ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate

ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate (PubChem CID 142299949) has the molecular formula C15H33NOS and a molecular weight of 275.50 g/mol. Its IUPAC name is ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate.

Molecular Properties

Compound Nameethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate
PubChem CID142299949
Molecular FormulaC15H33NOS
Molecular Weight275.50 g/mol
Exact Mass275.23
IUPAC Nameethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate
SMILESCC.CC(C)OC(=S)NC(C)(C)CCC(C)(C)C
InChIInChI=1S/C13H27NOS.C2H6/c1-10(2)15-11(16)14-13(6,7)9-8-12(3,4)5;1-2/h10H,8-9H2,1-7H3,(H,14,16);1-2H3
InChIKeyKEJOXVZSUFAUBS-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate
CID 142299967
O-propan-2-yl N-prop-2-enylcarbamothioate
CID 88844245
N-[4-(3,3-dimethylbutoxy)-2-methylbutan-2-yl]-2-methylpropanamide
CID 139317240
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 159070558
(5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 169306082
propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate
CID 82953795
propan-2-yl N-(1-hydroxy-2-methylbutan-2-yl)carbamate
CID 64557205
1,1-dimethoxy-2,5,5-trimethylhexan-2-ol
CID 66038611
1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17276890
2-methoxy-N,6,6-trimethylheptan-3-amine
CID 79616446
N,4,4,7,7-pentamethyloctan-2-amine
CID 64716367
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931

Frequently Asked Questions

What is the IUPAC name of ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate?
The IUPAC name of ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate (CID 142299949) is ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate.
What is the SMILES notation for ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate?
The canonical SMILES for ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate is CC.CC(C)OC(=S)NC(C)(C)CCC(C)(C)C.
What is the InChIKey of ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate?
The InChIKey is KEJOXVZSUFAUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS.C2H6/c1-10(2)15-11(16)14-13(6,7)9-8-12(3,4)5;1-2/h10H,8-9H2,1-7H3,(H,14,16);1-2H3.
What are the key properties of ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate?
ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate has a molecular weight of 275.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate is sourced from PubChem (CID 142299949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).