S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate

C13H27NOS — CID 170419643

IUPACS-(4-methylpentyl) N-(4-methylpentyl)carbamothioate
SMILESCC(C)CCCNC(=O)SCCCC(C)C
InChIInChI=1S/C13H27NOS/c1-11(2)7-5-9-14-13(15)16-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3,(H,14,15)
InChIKeyUEVWCIMXXQXSHN-UHFFFAOYSA-N
MW245.43 g/mol
LogP4.30
Rot. Bonds8

About S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate

S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate (PubChem CID 170419643) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate.

Molecular Properties

Compound NameS-(4-methylpentyl) N-(4-methylpentyl)carbamothioate
PubChem CID170419643
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameS-(4-methylpentyl) N-(4-methylpentyl)carbamothioate
SMILESCC(C)CCCNC(=O)SCCCC(C)C
InChIInChI=1S/C13H27NOS/c1-11(2)7-5-9-14-13(15)16-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3,(H,14,15)
InChIKeyUEVWCIMXXQXSHN-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylpentyl) ethanethioate
CID 58676407
N-(4-methylpentyl)propanamide
CID 54140551
1-amino-3-(4-methylpentyl)urea
CID 63004667
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
2-hydroxy-2-methyl-N-(4-methylpentyl)propanamide
CID 104936584
S-propan-2-yl N-(3-methylbutyl)carbamothioate
CID 121263423
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
2-acetamido-N-(4-methylpentyl)propanamide
CID 134023295
(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
ethane;N-(6-methylheptyl)acetamide;molecular hydrogen
CID 145404699
2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]-N-(4-methylpentyl)acetamide
CID 166012960
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentyl)butanamide
CID 103929431

Frequently Asked Questions

What is the IUPAC name of S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate?
The IUPAC name of S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate (CID 170419643) is S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate.
What is the SMILES notation for S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate?
The canonical SMILES for S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate is CC(C)CCCNC(=O)SCCCC(C)C.
What is the InChIKey of S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate?
The InChIKey is UEVWCIMXXQXSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(2)7-5-9-14-13(15)16-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3,(H,14,15).
What are the key properties of S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate?
S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate has a molecular weight of 245.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate is sourced from PubChem (CID 170419643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).