1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

C17H15N5O3S — CID 1320470

IUPAC1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C17H15N5O3S/c1-11-2-6-13(7-3-11)18-16(23)19-17-21-20-15(26-17)10-12-4-8-14(9-5-12)22(24)25/h2-9H,10H2,1H3,(H2,18,19,21,23)
InChIKeyPIYWGXWUNPNIGJ-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.99
Rot. Bonds5

About 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea

1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1320470) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1320470
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C17H15N5O3S/c1-11-2-6-13(7-3-11)18-16(23)19-17-21-20-15(26-17)10-12-4-8-14(9-5-12)22(24)25/h2-9H,10H2,1H3,(H2,18,19,21,23)
InChIKeyPIYWGXWUNPNIGJ-UHFFFAOYSA-N
XLogP3.99
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.99
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-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 16547326
1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367436
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192977
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 1320470) is 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is PIYWGXWUNPNIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-11-2-6-13(7-3-11)18-16(23)19-17-21-20-15(26-17)10-12-4-8-14(9-5-12)22(24)25/h2-9H,10H2,1H3,(H2,18,19,21,23).
What are the key properties of 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 369.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1320470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).