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

C19H24N4O3S — CID 17388065

IUPAC1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O3S/c24-17(11-19-8-12-4-13(9-19)6-14(5-12)10-19)21-22-18(27)20-15-2-1-3-16(7-15)23(25)26/h1-3,7,12-14H,4-6,8-11H2,(H,21,24)(H2,20,22,27)
InChIKeyBXBGVDZCMZKILE-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.52
Rot. Bonds4

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

1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea (PubChem CID 17388065) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
PubChem CID17388065
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O3S/c24-17(11-19-8-12-4-13(9-19)6-14(5-12)10-19)21-22-18(27)20-15-2-1-3-16(7-15)23(25)26/h1-3,7,12-14H,4-6,8-11H2,(H,21,24)(H2,20,22,27)
InChIKeyBXBGVDZCMZKILE-UHFFFAOYSA-N
XLogP3.52
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
CID 9040930
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9032282
2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 17349379
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695361
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325
2-(1-adamantyl)-N'-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]acetohydrazide
CID 4832374
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea
CID 3695354
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea (CID 17388065) is 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea?
The InChIKey is BXBGVDZCMZKILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-17(11-19-8-12-4-13(9-19)6-14(5-12)10-19)21-22-18(27)20-15-2-1-3-16(7-15)23(25)26/h1-3,7,12-14H,4-6,8-11H2,(H,21,24)(H2,20,22,27).
What are the key properties of 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea?
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea has a molecular weight of 388.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 17388065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).