dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate

C10H17NO4S2 — CID 22165324

IUPACdimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate
SMILESCCCN(S)C(=S)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H17NO4S2/c1-4-5-11(17)9(16)7(10(13)15-3)6-8(12)14-2/h7,17H,4-6H2,1-3H3
InChIKeyKZAKBZXZGYTEFI-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.22
Rot. Bonds6

About dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate

dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate (PubChem CID 22165324) has the molecular formula C10H17NO4S2 and a molecular weight of 279.38 g/mol. Its IUPAC name is dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate
PubChem CID22165324
Molecular FormulaC10H17NO4S2
Molecular Weight279.38 g/mol
Exact Mass279.06
IUPAC Namedimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate
SMILESCCCN(S)C(=S)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H17NO4S2/c1-4-5-11(17)9(16)7(10(13)15-3)6-8(12)14-2/h7,17H,4-6H2,1-3H3
InChIKeyKZAKBZXZGYTEFI-UHFFFAOYSA-N
XLogP1.22
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[2-ethoxyethyl(sulfanyl)carbamothioyl]butanedioate
CID 22165279
dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate
CID 22165305
(4-methoxy-2-methoxycarbonyl-4-oxobutanethioyl)-di(propan-2-yl)-sulfanylazanium
CID 22165280
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl 2-hex-3-en-3-ylbutanedioate
CID 71422405
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
methyl 2-[3-aminobutanoyl(propyl)amino]acetate
CID 60946687
dimethyl (2S)-2-(diethylamino)butanedioate
CID 7060831
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 2-[amino(propyl)amino]acetate
CID 123689793

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate?
The IUPAC name of dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate (CID 22165324) is dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate.
What is the SMILES notation for dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate?
The canonical SMILES for dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate is CCCN(S)C(=S)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate?
The InChIKey is KZAKBZXZGYTEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S2/c1-4-5-11(17)9(16)7(10(13)15-3)6-8(12)14-2/h7,17H,4-6H2,1-3H3.
What are the key properties of dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate?
dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate has a molecular weight of 279.38 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[propyl(sulfanyl)carbamothioyl]butanedioate is sourced from PubChem (CID 22165324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).