1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea

C19H26N2S — CID 98113298

IUPAC1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
SMILESCC12C[C@H]3C[C@H](C1)CC(CNC(=S)Nc1ccccc1)(C3)C2
InChIInChI=1S/C19H26N2S/c1-18-8-14-7-15(9-18)11-19(10-14,12-18)13-20-17(22)21-16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3,(H2,20,21,22)/t14-,15-,18?,19?/m1/s1
InChIKeyRVNZKWMVGLEQMP-QAQJPARQSA-N
MW314.50 g/mol
LogP4.58
Rot. Bonds3

About 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea

1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea (PubChem CID 98113298) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
PubChem CID98113298
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Name1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
SMILESCC12C[C@H]3C[C@H](C1)CC(CNC(=S)Nc1ccccc1)(C3)C2
InChIInChI=1S/C19H26N2S/c1-18-8-14-7-15(9-18)11-19(10-14,12-18)13-20-17(22)21-16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3,(H2,20,21,22)/t14-,15-,18?,19?/m1/s1
InChIKeyRVNZKWMVGLEQMP-QAQJPARQSA-N
XLogP4.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea
CID 2873785
1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
CID 3694400
1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
CID 40621707
1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
CID 7944061
1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
CID 8744261
N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide
CID 2305131
N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide
CID 98095522
1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
CID 3966717
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea
CID 115693774
4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
CID 102121116

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea (CID 98113298) is 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea is CC12C[C@H]3C[C@H](C1)CC(CNC(=S)Nc1ccccc1)(C3)C2.
What is the InChIKey of 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea?
The InChIKey is RVNZKWMVGLEQMP-QAQJPARQSA-N. The full InChI is InChI=1S/C19H26N2S/c1-18-8-14-7-15(9-18)11-19(10-14,12-18)13-20-17(22)21-16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3,(H2,20,21,22)/t14-,15-,18?,19?/m1/s1.
What are the key properties of 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea?
1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea has a molecular weight of 314.50 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea is sourced from PubChem (CID 98113298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).