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

C16H24N2O3S2 — CID 4626251

IUPACN-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)NC1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N2O3S2/c19-14(18-15(22)17-13-1-2-23(20,21)9-13)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2,(H2,17,18,19,22)
InChIKeyVXGRSEZVRLMBEG-UHFFFAOYSA-N
MW356.51 g/mol
LogP1.38
Rot. Bonds2

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

N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 4626251) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide
PubChem CID4626251
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC NameN-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)NC1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N2O3S2/c19-14(18-15(22)17-13-1-2-23(20,21)9-13)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2,(H2,17,18,19,22)
InChIKeyVXGRSEZVRLMBEG-UHFFFAOYSA-N
XLogP1.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.38
H-Bond Donors ≤ 52
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)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide (CID 4626251) is N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)NC1CCS(=O)(=O)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is VXGRSEZVRLMBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c19-14(18-15(22)17-13-1-2-23(20,21)9-13)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-13H,1-9H2,(H2,17,18,19,22).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide?
N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 356.51 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 4626251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).