ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate

C23H49NOS — CID 142299967

IUPACethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate
SMILESCC.CC(C)C(C)(C)CCC(C)(C)NC(=O)SC(C)(C)CCC(C)(C)C
InChIInChI=1S/C21H43NOS.C2H6/c1-16(2)19(6,7)13-14-20(8,9)22-17(23)24-21(10,11)15-12-18(3,4)5;1-2/h16H,12-15H2,1-11H3,(H,22,23);1-2H3
InChIKeyXZQBXLOKYHFWKO-UHFFFAOYSA-N
MW387.72 g/mol
LogP8.30
Rot. Bonds8

About ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate

ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate (PubChem CID 142299967) has the molecular formula C23H49NOS and a molecular weight of 387.72 g/mol. Its IUPAC name is ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate.

Molecular Properties

Compound Nameethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate
PubChem CID142299967
Molecular FormulaC23H49NOS
Molecular Weight387.72 g/mol
Exact Mass387.35
IUPAC Nameethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate
SMILESCC.CC(C)C(C)(C)CCC(C)(C)NC(=O)SC(C)(C)CCC(C)(C)C
InChIInChI=1S/C21H43NOS.C2H6/c1-16(2)19(6,7)13-14-20(8,9)22-17(23)24-21(10,11)15-12-18(3,4)5;1-2/h16H,12-15H2,1-11H3,(H,22,23);1-2H3
InChIKeyXZQBXLOKYHFWKO-UHFFFAOYSA-N
XLogP8.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.72
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-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;O-propan-2-yl N-(2,5,5-trimethylhexan-2-yl)carbamothioate
CID 142299949
ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane
CID 156707097
O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate
CID 146602956
N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 142527857
(4R)-4-hydroxy-2,2,5,5,8,8-hexamethylnonan-3-one
CID 153306790
2,6,6,7-tetramethyloctan-3-one
CID 155625283
N-[4-(3,3-dimethylbutoxy)-2-methylbutan-2-yl]-2-methylpropanamide
CID 139317240
N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide
CID 134565070
2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
CID 115250399
2-amino-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide
CID 139298143
ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate
CID 114280004
N-tert-butyl-2,5,5-trimethylhexan-1-amine
CID 62529296

Frequently Asked Questions

What is the IUPAC name of ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate?
The IUPAC name of ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate (CID 142299967) is ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate.
What is the SMILES notation for ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate?
The canonical SMILES for ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate is CC.CC(C)C(C)(C)CCC(C)(C)NC(=O)SC(C)(C)CCC(C)(C)C.
What is the InChIKey of ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate?
The InChIKey is XZQBXLOKYHFWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NOS.C2H6/c1-16(2)19(6,7)13-14-20(8,9)22-17(23)24-21(10,11)15-12-18(3,4)5;1-2/h16H,12-15H2,1-11H3,(H,22,23);1-2H3.
What are the key properties of ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate?
ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate has a molecular weight of 387.72 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate is sourced from PubChem (CID 142299967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).