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

C15H12N4O3S — CID 126601227

IUPAC1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1cccc2ccccc12)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C15H12N4O3S/c20-14(18-15-17-9-13(23-15)19(21)22)16-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H2,16,17,18,20)
InChIKeyDLPQKGJCDOCTAX-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.53
Rot. Bonds4

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

1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 126601227) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID126601227
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1cccc2ccccc12)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C15H12N4O3S/c20-14(18-15-17-9-13(23-15)19(21)22)16-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H2,16,17,18,20)
InChIKeyDLPQKGJCDOCTAX-UHFFFAOYSA-N
XLogP3.53
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.53
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-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 126601227) is 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is O=C(NCc1cccc2ccccc12)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is DLPQKGJCDOCTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-14(18-15-17-9-13(23-15)19(21)22)16-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H2,16,17,18,20).
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 328.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 126601227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).