1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea

C13H15N5O3S — CID 75519135

IUPAC1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea
SMILESCc1nc(CCNC(=O)Nc2ccncc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H15N5O3S/c1-8-9(2)22-12(16-8)4-6-15-13(19)17-10-3-5-14-7-11(10)18(20)21/h3,5,7H,4,6H2,1-2H3,(H2,14,15,17,19)
InChIKeyXYAYZRUCICSFCO-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.43
Rot. Bonds5

About 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea

1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea (PubChem CID 75519135) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea
PubChem CID75519135
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea
SMILESCc1nc(CCNC(=O)Nc2ccncc2[N+](=O)[O-])sc1C
InChIInChI=1S/C13H15N5O3S/c1-8-9(2)22-12(16-8)4-6-15-13(19)17-10-3-5-14-7-11(10)18(20)21/h3,5,7H,4,6H2,1-2H3,(H2,14,15,17,19)
InChIKeyXYAYZRUCICSFCO-UHFFFAOYSA-N
XLogP2.43
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.43
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

1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea
CID 75519136
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-[4-[(S)-methylsulfinyl]phenyl]urea
CID 97067073
(2R)-2-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 119891761
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
CID 84599352
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 67607039
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-pyrazin-2-ylurea
CID 110492290
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 65245868
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
(2S)-2-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3,3-dimethylbutanamide
CID 119891763
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-fluorobenzamide
CID 110739449
N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 55029707
1-(3-nitro-4-pyridinyl)-3-[(3-pyridin-2-ylphenyl)methyl]urea
CID 75501317

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea?
The IUPAC name of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea (CID 75519135) is 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea.
What is the SMILES notation for 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea?
The canonical SMILES for 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea is Cc1nc(CCNC(=O)Nc2ccncc2[N+](=O)[O-])sc1C.
What is the InChIKey of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea?
The InChIKey is XYAYZRUCICSFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8-9(2)22-12(16-8)4-6-15-13(19)17-10-3-5-14-7-11(10)18(20)21/h3,5,7H,4,6H2,1-2H3,(H2,14,15,17,19).
What are the key properties of 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea?
1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea has a molecular weight of 321.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(3-nitro-4-pyridinyl)urea is sourced from PubChem (CID 75519135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).