N-methyladamantane-1-carbothioamide

C12H19NS — CID 2728847

IUPACN-methyladamantane-1-carbothioamide
SMILESCNC(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19NS/c1-13-11(14)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyVLQCVEVVAOHWHQ-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.75
Rot. Bonds1

About N-methyladamantane-1-carbothioamide

N-methyladamantane-1-carbothioamide (PubChem CID 2728847) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-methyladamantane-1-carbothioamide.

Molecular Properties

Compound NameN-methyladamantane-1-carbothioamide
PubChem CID2728847
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-methyladamantane-1-carbothioamide
SMILESCNC(=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19NS/c1-13-11(14)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyVLQCVEVVAOHWHQ-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

((Adamantan-1-yl)methyl)(methyl)amine
CID 3010130
1-Adamantylmethylthiourea
CID 3003873
1-Adamantylthioacetic acid cyclopropylamide
CID 17174841
1-Adamantylthioacetic acid isopropylamide
CID 17174867
N-(3,5-dimethyl-1-adamantyl)ethanethioamide
CID 176426295
1-(1-Adamantylmethyl)-3-ethylthiourea
CID 5008878
2-(1-adamantyl)-N,N-dimethylethanethioamide
CID 9517745
N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide
CID 101139291
N-methyl-2-adamantanecarbothioamide
CID 789783
N-(1-adamantylmethyl)-N'-methylthiourea
CID 2835854
2-(1-adamantyl)-N-propylethanethioamide
CID 24129542
1-Adamantylmethylthiourea;hydrochloride
CID 24195527

Frequently Asked Questions

What is the IUPAC name of N-methyladamantane-1-carbothioamide?
The IUPAC name of N-methyladamantane-1-carbothioamide (CID 2728847) is N-methyladamantane-1-carbothioamide.
What is the SMILES notation for N-methyladamantane-1-carbothioamide?
The canonical SMILES for N-methyladamantane-1-carbothioamide is CNC(=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-methyladamantane-1-carbothioamide?
The InChIKey is VLQCVEVVAOHWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-13-11(14)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of N-methyladamantane-1-carbothioamide?
N-methyladamantane-1-carbothioamide has a molecular weight of 209.36 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyladamantane-1-carbothioamide is sourced from PubChem (CID 2728847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).