1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea

C15H20N4O3S — CID 126611726

IUPAC1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C15H20N4O3S/c20-13(18-14-16-7-12(23-14)19(21)22)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H2,16,17,18,20)
InChIKeyQAUWJYLTIAISJN-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.39
Rot. Bonds4

About 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea

1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 126611726) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID126611726
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C15H20N4O3S/c20-13(18-14-16-7-12(23-14)19(21)22)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H2,16,17,18,20)
InChIKeyQAUWJYLTIAISJN-UHFFFAOYSA-N
XLogP3.39
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 126611726) is 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is QAUWJYLTIAISJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c20-13(18-14-16-7-12(23-14)19(21)22)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H2,16,17,18,20).
What are the key properties of 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 336.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 126611726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).