1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea

C20H27N3OS — CID 8017325

IUPAC1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3OS/c1-13-4-2-3-5-17(13)21-19(25)23-22-18(24)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyYMWDQFKHBTXXQM-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.92
Rot. Bonds3

About 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea

1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea (PubChem CID 8017325) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
PubChem CID8017325
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3OS/c1-13-4-2-3-5-17(13)21-19(25)23-22-18(24)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyYMWDQFKHBTXXQM-UHFFFAOYSA-N
XLogP3.92
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 3649534
1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
CID 40648066
2-(1-adamantyl)-N'-[2-(2,3-dimethylphenoxy)acetyl]acetohydrazide
CID 8801829
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
2-(1-adamantyl)-N-(2-propan-2-ylphenyl)acetamide
CID 3951233
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
N-[2-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,2,2-trifluoroacetamide
CID 108933427
2-(1-adamantyl)-N'-[2-(2-ethoxyphenoxy)acetyl]acetohydrazide
CID 7917948
2-(1-adamantyl)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
CID 3905152
2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
CID 5197012
N'-[2-(1-adamantyl)acetyl]-4-(4-methylphenyl)-4-oxobutanehydrazide
CID 26854795
2-(1-adamantyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 2963804

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea (CID 8017325) is 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea?
The InChIKey is YMWDQFKHBTXXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-13-4-2-3-5-17(13)21-19(25)23-22-18(24)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea?
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea has a molecular weight of 357.52 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8017325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).