O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

C18H35NO3S2 — CID 43828451

IUPACO-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESCCCCCCCCCCCCOC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C18H35NO3S2/c1-2-3-4-5-6-7-8-9-10-11-13-22-18(23)19-15-17-12-14-24(20,21)16-17/h17H,2-16H2,1H3,(H,19,23)
InChIKeyFNGSPJIFFNSFNV-UHFFFAOYSA-N
MW377.62 g/mol
LogP4.23
Rot. Bonds13

About O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (PubChem CID 43828451) has the molecular formula C18H35NO3S2 and a molecular weight of 377.62 g/mol. Its IUPAC name is O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
PubChem CID43828451
Molecular FormulaC18H35NO3S2
Molecular Weight377.62 g/mol
Exact Mass377.21
IUPAC NameO-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESCCCCCCCCCCCCOC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C18H35NO3S2/c1-2-3-4-5-6-7-8-9-10-11-13-22-18(23)19-15-17-12-14-24(20,21)16-17/h17H,2-16H2,1H3,(H,19,23)
InChIKeyFNGSPJIFFNSFNV-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 54.23
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'}

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Related Compounds

dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43827882
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
O-decyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 43828264
O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566870
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 115578358
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
CID 110706112
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595

Frequently Asked Questions

What is the IUPAC name of O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The IUPAC name of O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (CID 43828451) is O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.
What is the SMILES notation for O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The canonical SMILES for O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is CCCCCCCCCCCCOC(=S)NCC1CCS(=O)(=O)C1.
What is the InChIKey of O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The InChIKey is FNGSPJIFFNSFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3S2/c1-2-3-4-5-6-7-8-9-10-11-13-22-18(23)19-15-17-12-14-24(20,21)16-17/h17H,2-16H2,1H3,(H,19,23).
What are the key properties of O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate has a molecular weight of 377.62 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is sourced from PubChem (CID 43828451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).