N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide

C14H24N2O3S2 — CID 104519346

IUPACN-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide
SMILESCC1CCC(NC(=O)C2CCCCS2(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C14H24N2O3S2/c1-10-5-7-14(8-6-10,13(15)20)16-12(17)11-4-2-3-9-21(11,18)19/h10-11H,2-9H2,1H3,(H2,15,20)(H,16,17)
InChIKeyFDBGFVDKWILULQ-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.30
Rot. Bonds3

About N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide

N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104519346) has the molecular formula C14H24N2O3S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104519346
Molecular FormulaC14H24N2O3S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC NameN-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide
SMILESCC1CCC(NC(=O)C2CCCCS2(=O)=O)(C(N)=S)CC1
InChIInChI=1S/C14H24N2O3S2/c1-10-5-7-14(8-6-10,13(15)20)16-12(17)11-4-2-3-9-21(11,18)19/h10-11H,2-9H2,1H3,(H2,15,20)(H,16,17)
InChIKeyFDBGFVDKWILULQ-UHFFFAOYSA-N
XLogP1.30
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.30
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

N-(1-carbamothioyl-4-methylcyclohexyl)-2-ethylbutanamide
CID 61119748
3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
CID 79161664
1-(cyclopentanecarbonylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43341471
N-(1-carbamothioyl-4-methylcyclohexyl)-2-(oxolan-2-yl)acetamide
CID 65156767
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide
CID 114170595
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide
CID 80593957
N-(1-carbamothioylcyclohexyl)oxane-2-carboxamide
CID 62212995
N-(1-carbamothioylcyclooctyl)oxane-2-carboxamide
CID 62213540

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide (CID 104519346) is N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide is CC1CCC(NC(=O)C2CCCCS2(=O)=O)(C(N)=S)CC1.
What is the InChIKey of N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is FDBGFVDKWILULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S2/c1-10-5-7-14(8-6-10,13(15)20)16-12(17)11-4-2-3-9-21(11,18)19/h10-11H,2-9H2,1H3,(H2,15,20)(H,16,17).
What are the key properties of N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide?
N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104519346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).