1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

C18H23N5OS — CID 122275978

IUPAC1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N5OS/c24-17(19-9-15-10-23(22-21-15)16-1-2-25-11-16)20-18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,10-14H,3-9H2,(H2,19,20,24)
InChIKeyPJGYYNUAJQXNPO-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.10
Rot. Bonds4

About 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (PubChem CID 122275978) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
PubChem CID122275978
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESO=C(NCc1cn(-c2ccsc2)nn1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N5OS/c24-17(19-9-15-10-23(22-21-15)16-1-2-25-11-16)20-18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,10-14H,3-9H2,(H2,19,20,24)
InChIKeyPJGYYNUAJQXNPO-UHFFFAOYSA-N
XLogP3.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-adamantyl)-3-[(1-pyridin-3-yltriazol-4-yl)methyl]urea
CID 121198143
1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275994
1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275968
2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
CID 122275830
N-[(1-thiophen-3-yltriazol-4-yl)methyl]thiophene-2-carboxamide
CID 122162192
2-ethoxy-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275655
1-(4-methyl-3-pyridinyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275949
1-quinolin-5-yl-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275943
3-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275801
1-(1-adamantyl)-3-[(3-thiophen-3-ylpyrazin-2-yl)methyl]urea
CID 122246182
4-phenyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]oxane-4-carboxamide
CID 122275716
3-(3,4-dichlorophenyl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide
CID 122275740

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (CID 122275978) is 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is O=C(NCc1cn(-c2ccsc2)nn1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The InChIKey is PJGYYNUAJQXNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c24-17(19-9-15-10-23(22-21-15)16-1-2-25-11-16)20-18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,10-14H,3-9H2,(H2,19,20,24).
What are the key properties of 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea has a molecular weight of 357.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 122275978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).