N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide

C17H22N4OS — CID 4123765

IUPACN-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)NNc1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N4OS/c22-15(19-16(23)21-20-14-3-1-2-4-18-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,18,20)(H2,19,21,22,23)
InChIKeyZHGRAUQNQDPPAA-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.62
Rot. Bonds3

About N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide

N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide (PubChem CID 4123765) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide
PubChem CID4123765
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)NNc1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N4OS/c22-15(19-16(23)21-20-14-3-1-2-4-18-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,18,20)(H2,19,21,22,23)
InChIKeyZHGRAUQNQDPPAA-UHFFFAOYSA-N
XLogP2.62
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787541
N-[(4-bromophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787547
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-(3-pyridin-2-ylpropyl)adamantane-1-carboxamide
CID 110661008
N-(3-methyl-2-pyridinyl)adamantane-1-carboxamide
CID 3142834
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
2-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-adamantyl]-N-pyridin-2-ylacetamide
CID 23934530
N-(2-chloro-3-pyridinyl)adamantane-1-carboxamide
CID 3908305
N'-pyridin-3-yladamantane-1-carbohydrazide
CID 24865008
N-[(2,5-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787498
N-[1-(1-adamantyl)ethylideneamino]pyridine-2-carboxamide
CID 2852529

Frequently Asked Questions

What is the IUPAC name of N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide (CID 4123765) is N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)NNc1ccccn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is ZHGRAUQNQDPPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c22-15(19-16(23)21-20-14-3-1-2-4-18-14)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,18,20)(H2,19,21,22,23).
What are the key properties of N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide?
N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(pyridin-2-ylamino)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 4123765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).