methyl N-(3-methoxypropyl)carbamodithioate

C6H13NOS2 — CID 23324215

IUPACmethyl N-(3-methoxypropyl)carbamodithioate
SMILESCOCCCNC(=S)SC
InChIInChI=1S/C6H13NOS2/c1-8-5-3-4-7-6(9)10-2/h3-5H2,1-2H3,(H,7,9)
InChIKeySCVUPAFDHVZUAF-UHFFFAOYSA-N
MW179.31 g/mol
LogP1.26
Rot. Bonds4

About methyl N-(3-methoxypropyl)carbamodithioate

methyl N-(3-methoxypropyl)carbamodithioate (PubChem CID 23324215) has the molecular formula C6H13NOS2 and a molecular weight of 179.31 g/mol. Its IUPAC name is methyl N-(3-methoxypropyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(3-methoxypropyl)carbamodithioate
PubChem CID23324215
Molecular FormulaC6H13NOS2
Molecular Weight179.31 g/mol
Exact Mass179.04
IUPAC Namemethyl N-(3-methoxypropyl)carbamodithioate
SMILESCOCCCNC(=S)SC
InChIInChI=1S/C6H13NOS2/c1-8-5-3-4-7-6(9)10-2/h3-5H2,1-2H3,(H,7,9)
InChIKeySCVUPAFDHVZUAF-UHFFFAOYSA-N
XLogP1.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl N-[2-(methylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 2754715
methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamodithioate
CID 54386052
1-(3-methoxypropyl)-3-(3-methylsulfanylbutyl)thiourea
CID 115604044
methyl N-(3-trifluorosilylpropyl)carbamodithioate
CID 174136031
carbanide;manganese(2+);4-(methylsulfanylcarbothioylamino)butanedithioate
CID 58312456
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(2-methoxyethyl)-1,3-bis(3-methoxypropyl)thiourea
CID 115587999
1-(3-methoxypropyl)-3-[(1-methylsulfanylcyclopentyl)methyl]thiourea
CID 114115865
1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
CID 115667334
1-(3-methoxypropyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652817
carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
CID 88720179
3-methoxypropylurea
CID 2064040

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methoxypropyl)carbamodithioate?
The IUPAC name of methyl N-(3-methoxypropyl)carbamodithioate (CID 23324215) is methyl N-(3-methoxypropyl)carbamodithioate.
What is the SMILES notation for methyl N-(3-methoxypropyl)carbamodithioate?
The canonical SMILES for methyl N-(3-methoxypropyl)carbamodithioate is COCCCNC(=S)SC.
What is the InChIKey of methyl N-(3-methoxypropyl)carbamodithioate?
The InChIKey is SCVUPAFDHVZUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS2/c1-8-5-3-4-7-6(9)10-2/h3-5H2,1-2H3,(H,7,9).
What are the key properties of methyl N-(3-methoxypropyl)carbamodithioate?
methyl N-(3-methoxypropyl)carbamodithioate has a molecular weight of 179.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methoxypropyl)carbamodithioate is sourced from PubChem (CID 23324215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).