1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea

C16H21N3O2S — CID 22305828

IUPAC1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea
SMILESNC(=O)N(NC(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O2S/c17-15(21)19(18-14(20)13-2-1-3-22-13)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12H,4-9H2,(H2,17,21)(H,18,20)
InChIKeyQJCQEAYGODPKFS-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.74
Rot. Bonds2

About 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea

1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea (PubChem CID 22305828) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea
PubChem CID22305828
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea
SMILESNC(=O)N(NC(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O2S/c17-15(21)19(18-14(20)13-2-1-3-22-13)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12H,4-9H2,(H2,17,21)(H,18,20)
InChIKeyQJCQEAYGODPKFS-UHFFFAOYSA-N
XLogP2.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
CID 7065356
1-(4-methylphenyl)-1-(thiophene-2-carbonylamino)urea
CID 22299475
N-(2-adamantyl)thiophene-2-carboxamide
CID 875243
N-[2-[2-(1-adamantyl)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 35617769
N-[1-(1-adamantyl)ethylideneamino]thiophene-2-carboxamide
CID 3983394
N-[2-(1-adamantyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26878730
N-[(1S)-2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 31057394
N-sulfanylthiophene-2-carboxamide
CID 87476143
N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 7174115
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8529028
N-(1-adamantyl)thiophen-2-amine
CID 66922452
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea?
The IUPAC name of 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea (CID 22305828) is 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea.
What is the SMILES notation for 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea?
The canonical SMILES for 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea is NC(=O)N(NC(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea?
The InChIKey is QJCQEAYGODPKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c17-15(21)19(18-14(20)13-2-1-3-22-13)16-7-10-4-11(8-16)6-12(5-10)9-16/h1-3,10-12H,4-9H2,(H2,17,21)(H,18,20).
What are the key properties of 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea?
1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea has a molecular weight of 319.43 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea is sourced from PubChem (CID 22305828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).