2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide

C19H25N3OS — CID 3988749

IUPAC2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NNc1ccccc1
InChIInChI=1S/C19H25N3OS/c23-17(20-18(24)22-21-16-4-2-1-3-5-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,21H,6-12H2,(H2,20,22,23,24)
InChIKeyWQVQUNDSVLRHBL-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.61
Rot. Bonds4

About 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide

2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide (PubChem CID 3988749) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
PubChem CID3988749
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NNc1ccccc1
InChIInChI=1S/C19H25N3OS/c23-17(20-18(24)22-21-16-4-2-1-3-5-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,21H,6-12H2,(H2,20,22,23,24)
InChIKeyWQVQUNDSVLRHBL-UHFFFAOYSA-N
XLogP3.61
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(1-adamantyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 3649534
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
CID 40648066
N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 3606991
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325
2-(1-adamantyl)-N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 3906947
2-(1-adamantyl)-N-[(5-iodo-2-pyridinyl)carbamothioyl]acetamide
CID 2958999
2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 2963804
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
2-(1-adamantyl)-N-(prop-2-enylcarbamothioyl)acetamide
CID 3500491

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide (CID 3988749) is 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NNc1ccccc1.
What is the InChIKey of 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide?
The InChIKey is WQVQUNDSVLRHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c23-17(20-18(24)22-21-16-4-2-1-3-5-16)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,21H,6-12H2,(H2,20,22,23,24).
What are the key properties of 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide?
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide has a molecular weight of 343.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide is sourced from PubChem (CID 3988749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).