1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

C16H11Cl2N5O4S — CID 1367436

IUPAC1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H11Cl2N5O4S/c17-12-6-1-9(7-13(12)18)19-15(24)20-16-22-21-14(28-16)8-27-11-4-2-10(3-5-11)23(25)26/h1-7H,8H2,(H2,19,20,22,24)
InChIKeyDOQFDWWAMGAVFS-UHFFFAOYSA-N
MW440.27 g/mol
LogP4.98
Rot. Bonds6

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

1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1367436) has the molecular formula C16H11Cl2N5O4S and a molecular weight of 440.27 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1367436
Molecular FormulaC16H11Cl2N5O4S
Molecular Weight440.27 g/mol
Exact Mass438.99
IUPAC Name1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H11Cl2N5O4S/c17-12-6-1-9(7-13(12)18)19-15(24)20-16-22-21-14(28-16)8-27-11-4-2-10(3-5-11)23(25)26/h1-7H,8H2,(H2,19,20,22,24)
InChIKeyDOQFDWWAMGAVFS-UHFFFAOYSA-N
XLogP4.98
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335509
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea
CID 134095294
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
CID 59053947

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 1367436) is 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is DOQFDWWAMGAVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5O4S/c17-12-6-1-9(7-13(12)18)19-15(24)20-16-22-21-14(28-16)8-27-11-4-2-10(3-5-11)23(25)26/h1-7H,8H2,(H2,19,20,22,24).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 440.27 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1367436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).