1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

C12H13N5O3S — CID 3099816

IUPAC1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H13N5O3S/c1-2-3-10-15-16-12(21-10)14-11(18)13-8-4-6-9(7-5-8)17(19)20/h4-7H,2-3H2,1H3,(H2,13,14,16,18)
InChIKeyHXMODSHFJMPJIQ-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.04
Rot. Bonds5

About 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 3099816) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID3099816
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H13N5O3S/c1-2-3-10-15-16-12(21-10)14-11(18)13-8-4-6-9(7-5-8)17(19)20/h4-7H,2-3H2,1H3,(H2,13,14,16,18)
InChIKeyHXMODSHFJMPJIQ-UHFFFAOYSA-N
XLogP3.04
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.04
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-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55360911
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
3-[(4-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367436
1-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyridin-2-ylurea
CID 110491785
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78796793
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 3099816) is 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HXMODSHFJMPJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-3-10-15-16-12(21-10)14-11(18)13-8-4-6-9(7-5-8)17(19)20/h4-7H,2-3H2,1H3,(H2,13,14,16,18).
What are the key properties of 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 307.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 3099816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).