1-adamantylcarbamodithioic acid

C11H17NS2 — CID 71677626

IUPAC1-adamantylcarbamodithioic acid
SMILESS=C(S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17NS2/c13-10(14)12-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13,14)
InChIKeyLRBZBOWXBJGICE-UHFFFAOYSA-N
MW227.40 g/mol
LogP2.76
Rot. Bonds1

About 1-adamantylcarbamodithioic acid

1-adamantylcarbamodithioic acid (PubChem CID 71677626) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 1-adamantylcarbamodithioic acid.

Molecular Properties

Compound Name1-adamantylcarbamodithioic acid
PubChem CID71677626
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name1-adamantylcarbamodithioic acid
SMILESS=C(S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17NS2/c13-10(14)12-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13,14)
InChIKeyLRBZBOWXBJGICE-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-(Adamantan-1-yl)thiourea
CID 796429
N-(3,5-dimethyl-1-adamantyl)ethanethioamide
CID 176426295
3-t-Butyl-1-adamantyl thiourea
CID 2828006
N-(Adamantan-1-yl)ethanethioamide
CID 12810577
N-(1-adamantyl)-3,3,3-trifluoropropanethioamide
CID 49802873
N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide
CID 58833736
1-(1-Adamantyl)-3-carbamothioylthiourea
CID 87474859
N-(1-adamantyl)methanethioamide
CID 87478347
1-(1-Adamantyl)-1-carbamothioylthiourea
CID 88027338
N-(1-adamantyl)octanethioamide
CID 141334370
N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide;molecular hydrogen
CID 161981246
1-Adamantylcarbamothioylazanium bromide
CID 162022825

Frequently Asked Questions

What is the IUPAC name of 1-adamantylcarbamodithioic acid?
The IUPAC name of 1-adamantylcarbamodithioic acid (CID 71677626) is 1-adamantylcarbamodithioic acid.
What is the SMILES notation for 1-adamantylcarbamodithioic acid?
The canonical SMILES for 1-adamantylcarbamodithioic acid is S=C(S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylcarbamodithioic acid?
The InChIKey is LRBZBOWXBJGICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS2/c13-10(14)12-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13,14).
What are the key properties of 1-adamantylcarbamodithioic acid?
1-adamantylcarbamodithioic acid has a molecular weight of 227.40 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylcarbamodithioic acid is sourced from PubChem (CID 71677626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).