carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate

C7H16N2O3S2 — CID 88720179

IUPACcarbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
SMILESCOCCCNC(=S)OC.NC(=O)S
InChIInChI=1S/C6H13NO2S.CH3NOS/c1-8-5-3-4-7-6(10)9-2;2-1(3)4/h3-5H2,1-2H3,(H,7,10);(H3,2,3,4)
InChIKeyUKIMZEYVLGQDEU-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.54
Rot. Bonds4

About carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate

carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate (PubChem CID 88720179) has the molecular formula C7H16N2O3S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
PubChem CID88720179
Molecular FormulaC7H16N2O3S2
Molecular Weight240.35 g/mol
Exact Mass240.06
IUPAC Namecarbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
SMILESCOCCCNC(=S)OC.NC(=O)S
InChIInChI=1S/C6H13NO2S.CH3NOS/c1-8-5-3-4-7-6(10)9-2;2-1(3)4/h3-5H2,1-2H3,(H,7,10);(H3,2,3,4)
InChIKeyUKIMZEYVLGQDEU-UHFFFAOYSA-N
XLogP0.54
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;O-methyl N-hexylcarbamothioate
CID 88706477
3-methoxypropylurea
CID 2064040
carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid
CID 87956666
2-(3-methoxypropylcarbamothioylamino)acetamide
CID 115605893
(2R)-2-amino-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 82671375
N'-(3-methoxypropyl)decanediamide
CID 89083408
2,2-diiodo-N-(3-methoxypropyl)propanamide
CID 170194646
carbamodithioic acid;2-methoxy-N-methylethanamine
CID 174232008
2-[(2-amino-2-oxoethoxy)amino]-N-(3-methoxypropyl)propanamide
CID 112673851
N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 4152468
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
methyl N-(3-methoxypropyl)carbamodithioate
CID 23324215

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate?
The IUPAC name of carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate (CID 88720179) is carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate is COCCCNC(=S)OC.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate?
The InChIKey is UKIMZEYVLGQDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S.CH3NOS/c1-8-5-3-4-7-6(10)9-2;2-1(3)4/h3-5H2,1-2H3,(H,7,10);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate?
carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate has a molecular weight of 240.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate is sourced from PubChem (CID 88720179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).