N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide

C17H26N2O3S2 — CID 3413998

IUPACN-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide
SMILESCN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O3S2/c1-19(14-2-3-24(21,22)10-14)16(23)18-15(20)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,2-10H2,1H3,(H,18,20,23)
InChIKeyIJMVHQIPWVWNLD-UHFFFAOYSA-N
MW370.54 g/mol
LogP1.72
Rot. Bonds2

About N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide

N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide (PubChem CID 3413998) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide
PubChem CID3413998
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide
SMILESCN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O3S2/c1-19(14-2-3-24(21,22)10-14)16(23)18-15(20)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,2-10H2,1H3,(H,18,20,23)
InChIKeyIJMVHQIPWVWNLD-UHFFFAOYSA-N
XLogP1.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide (CID 3413998) is N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide is CN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide?
The InChIKey is IJMVHQIPWVWNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-19(14-2-3-24(21,22)10-14)16(23)18-15(20)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,2-10H2,1H3,(H,18,20,23).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide?
N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-methylcarbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 3413998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).