1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea

C10H9N5O3S — CID 155551067

IUPAC1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H9N5O3S/c16-9(12-5-7-1-3-11-4-2-7)14-10-13-6-8(19-10)15(17)18/h1-4,6H,5H2,(H2,12,13,14,16)
InChIKeyORVDZARYMOTKGB-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.77
Rot. Bonds4

About 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea

1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 155551067) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea
PubChem CID155551067
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC Name1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H9N5O3S/c16-9(12-5-7-1-3-11-4-2-7)14-10-13-6-8(19-10)15(17)18/h1-4,6H,5H2,(H2,12,13,14,16)
InChIKeyORVDZARYMOTKGB-UHFFFAOYSA-N
XLogP1.77
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 142331235
1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601240
1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126611726
1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 58817802
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
5-nitro-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 3749457
1-(3-chlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 4672772
1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea
CID 165060570
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 4634913
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea (CID 155551067) is 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is ORVDZARYMOTKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S/c16-9(12-5-7-1-3-11-4-2-7)14-10-13-6-8(19-10)15(17)18/h1-4,6H,5H2,(H2,12,13,14,16).
What are the key properties of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea?
1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 279.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 155551067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).