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

C21H29N3OS — CID 40648066

IUPAC1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29N3OS/c1-14(18-5-3-2-4-6-18)22-20(26)24-23-19(25)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,23,25)(H2,22,24,26)/t14-,15?,16?,17?,21?/m1/s1
InChIKeyLSCYTACOHRNVNY-LFPRZYRFSA-N
MW371.55 g/mol
LogP3.85
Rot. Bonds4

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

1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 40648066) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID40648066
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H29N3OS/c1-14(18-5-3-2-4-6-18)22-20(26)24-23-19(25)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,23,25)(H2,22,24,26)/t14-,15?,16?,17?,21?/m1/s1
InChIKeyLSCYTACOHRNVNY-LFPRZYRFSA-N
XLogP3.85
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.85
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'}

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Related Compounds

N-[(1R)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 7799897
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325
1-(cyclopropanecarbonylamino)-3-[(1S)-1-phenylethyl]thiourea
CID 27209991
1-[(2-methoxyacetyl)amino]-3-[(1R)-1-phenylethyl]thiourea
CID 2207675
1-adamantyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]azanium
CID 9032231
2-(1-adamantyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 7303372
(2R)-N'-[2-(1-adamantyl)acetyl]-2-phenoxypropanehydrazide
CID 7742298
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
N-(1-adamantylmethyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8897653
[(1S)-1-phenylethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755317
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea (CID 40648066) is 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)NNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is LSCYTACOHRNVNY-LFPRZYRFSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-14(18-5-3-2-4-6-18)22-20(26)24-23-19(25)13-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,23,25)(H2,22,24,26)/t14-,15?,16?,17?,21?/m1/s1.
What are the key properties of 1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
1-[[2-(1-adamantyl)acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 371.55 g/mol, XLogP of 3.85, 4 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-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 40648066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).