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

C8H10N4O3S — CID 126601235

IUPAC1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCC1CC1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H10N4O3S/c13-7(9-3-5-1-2-5)11-8-10-4-6(16-8)12(14)15/h4-5H,1-3H2,(H2,9,10,11,13)
InChIKeyNRBRMUVNOLUFJM-UHFFFAOYSA-N
MW242.26 g/mol
LogP1.58
Rot. Bonds4

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

1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 126601235) has the molecular formula C8H10N4O3S and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID126601235
Molecular FormulaC8H10N4O3S
Molecular Weight242.26 g/mol
Exact Mass242.05
IUPAC Name1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCC1CC1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H10N4O3S/c13-7(9-3-5-1-2-5)11-8-10-4-6(16-8)12(14)15/h4-5H,1-3H2,(H2,9,10,11,13)
InChIKeyNRBRMUVNOLUFJM-UHFFFAOYSA-N
XLogP1.58
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 51.58
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-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 126601235) is 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is O=C(NCC1CC1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is NRBRMUVNOLUFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3S/c13-7(9-3-5-1-2-5)11-8-10-4-6(16-8)12(14)15/h4-5H,1-3H2,(H2,9,10,11,13).
What are the key properties of 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 242.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 126601235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).