S-propan-2-yl N-(3-methylbutyl)carbamothioate

C9H19NOS — CID 121263423

IUPACS-propan-2-yl N-(3-methylbutyl)carbamothioate
SMILESCC(C)CCNC(=O)SC(C)C
InChIInChI=1S/C9H19NOS/c1-7(2)5-6-10-9(11)12-8(3)4/h7-8H,5-6H2,1-4H3,(H,10,11)
InChIKeyYXZHXSGKPRXAEN-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.88
Rot. Bonds4

About S-propan-2-yl N-(3-methylbutyl)carbamothioate

S-propan-2-yl N-(3-methylbutyl)carbamothioate (PubChem CID 121263423) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is S-propan-2-yl N-(3-methylbutyl)carbamothioate.

Molecular Properties

Compound NameS-propan-2-yl N-(3-methylbutyl)carbamothioate
PubChem CID121263423
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameS-propan-2-yl N-(3-methylbutyl)carbamothioate
SMILESCC(C)CCNC(=O)SC(C)C
InChIInChI=1S/C9H19NOS/c1-7(2)5-6-10-9(11)12-8(3)4/h7-8H,5-6H2,1-4H3,(H,10,11)
InChIKeyYXZHXSGKPRXAEN-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-methylbutyl)urea
CID 22563958
N-(3-methylbutyl)-1-phosphanylformamide
CID 143734498
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
S-(4-methylpentyl) N-(4-methylpentyl)carbamothioate
CID 170419643
N-(3-methylbutyl)-2-(4-methylpentan-2-ylamino)propanamide
CID 43372144
2-hydroxy-2-methyl-N-(3-methylbutyl)propanamide
CID 104936395
3-chloro-2-methyl-N-(3-methylbutyl)propanamide
CID 62726569
N'-(2-acetamidoethyl)-N-(3-methylbutyl)oxamide
CID 108531294
4-hydroxy-N-(3-methylbutyl)pentanamide
CID 79001671
3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 4634731
2-[1-(dimethylamino)propan-2-ylamino]-N-(3-methylbutyl)propanamide
CID 82937505
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-N-(3-methylbutyl)propanamide
CID 61247605

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl N-(3-methylbutyl)carbamothioate?
The IUPAC name of S-propan-2-yl N-(3-methylbutyl)carbamothioate (CID 121263423) is S-propan-2-yl N-(3-methylbutyl)carbamothioate.
What is the SMILES notation for S-propan-2-yl N-(3-methylbutyl)carbamothioate?
The canonical SMILES for S-propan-2-yl N-(3-methylbutyl)carbamothioate is CC(C)CCNC(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl N-(3-methylbutyl)carbamothioate?
The InChIKey is YXZHXSGKPRXAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-7(2)5-6-10-9(11)12-8(3)4/h7-8H,5-6H2,1-4H3,(H,10,11).
What are the key properties of S-propan-2-yl N-(3-methylbutyl)carbamothioate?
S-propan-2-yl N-(3-methylbutyl)carbamothioate has a molecular weight of 189.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl N-(3-methylbutyl)carbamothioate is sourced from PubChem (CID 121263423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).