4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide

C12H22N2O2S2 — CID 63958694

IUPAC4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
SMILESCSCC(C)CNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C12H22N2O2S2/c1-9(8-18-2)7-14-11(15)12(10(13)17)3-5-16-6-4-12/h9H,3-8H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyYHHKUWCLPXHSSU-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.18
Rot. Bonds6

About 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide

4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide (PubChem CID 63958694) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
PubChem CID63958694
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
SMILESCSCC(C)CNC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C12H22N2O2S2/c1-9(8-18-2)7-14-11(15)12(10(13)17)3-5-16-6-4-12/h9H,3-8H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyYHHKUWCLPXHSSU-UHFFFAOYSA-N
XLogP1.18
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)cyclohexane-1-carboxamide
CID 63958055
3-amino-N-(2-methyl-3-methylsulfanylpropyl)oxolane-3-carboxamide
CID 64892611
4-carbamothioyl-N-(2-ethoxypropyl)oxane-4-carboxamide
CID 113477515
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63959927
1-carbamothioyl-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 62694585
4-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)oxane-4-carboxamide
CID 112659666
4-carbamothioyl-N-[2-(carbamoylamino)ethyl]oxane-4-carboxamide
CID 83120652
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-carbamothioyloxane-4-carboxamide
CID 106277374
1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclopropane-1-carboxamide
CID 80591028
1-carbamothioyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclobutane-1-carboxamide
CID 80591203
1-carbamothioyl-N-[(4-methyloxan-4-yl)methyl]cyclobutane-1-carboxamide
CID 114125500
4-carbamothioyl-N-[[1-(dimethylamino)cyclobutyl]methyl]oxane-4-carboxamide
CID 105418006

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide (CID 63958694) is 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide is CSCC(C)CNC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide?
The InChIKey is YHHKUWCLPXHSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-9(8-18-2)7-14-11(15)12(10(13)17)3-5-16-6-4-12/h9H,3-8H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide?
4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide has a molecular weight of 290.45 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide is sourced from PubChem (CID 63958694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).