O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate

C11H21NO3S2 — CID 43827824

IUPACO-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC(C)CCCOC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S2/c1-9(2)4-3-6-15-11(16)12-10-5-7-17(13,14)8-10/h9-10H,3-8H2,1-2H3,(H,12,16)
InChIKeyRYBFLLNRCIMTLG-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.50
Rot. Bonds5

About O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate

O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 43827824) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameO-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID43827824
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC NameO-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC(C)CCCOC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S2/c1-9(2)4-3-6-15-11(16)12-10-5-7-17(13,14)8-10/h9-10H,3-8H2,1-2H3,(H,12,16)
InChIKeyRYBFLLNRCIMTLG-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-(4-methylpentyl) N-(1,1-dioxothiolan-3-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

O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854128
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
N-(5-methylhexyl)-1,1-dioxothiolan-3-amine
CID 115325005
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
CID 62361732
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 111062506
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 94854090
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342

Frequently Asked Questions

What is the IUPAC name of O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate (CID 43827824) is O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate is CC(C)CCCOC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is RYBFLLNRCIMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-9(2)4-3-6-15-11(16)12-10-5-7-17(13,14)8-10/h9-10H,3-8H2,1-2H3,(H,12,16).
What are the key properties of O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate?
O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 279.43 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 43827824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).