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

C17H22N6O4S — CID 46271131

IUPAC1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1nnc(N(C)C2CCCCC2)s1
InChIInChI=1S/C17H22N6O4S/c1-22(11-6-4-3-5-7-11)17-21-20-16(28-17)19-15(24)18-13-10-12(23(25)26)8-9-14(13)27-2/h8-11H,3-7H2,1-2H3,(H2,18,19,20,24)
InChIKeyHMPWDTOVEHPVAX-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.87
Rot. Bonds6

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

1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 46271131) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID46271131
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1nnc(N(C)C2CCCCC2)s1
InChIInChI=1S/C17H22N6O4S/c1-22(11-6-4-3-5-7-11)17-21-20-16(28-17)19-15(24)18-13-10-12(23(25)26)8-9-14(13)27-2/h8-11H,3-7H2,1-2H3,(H2,18,19,20,24)
InChIKeyHMPWDTOVEHPVAX-UHFFFAOYSA-N
XLogP3.87
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,4-dimethylphenyl)urea
CID 22510828
1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,5-dichlorophenyl)urea
CID 22510829
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 92678651
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
2-(cyclooctylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9265449
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
1-[(E)-2-cyclopropylethenyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108915958
2-amino-N-(2-methoxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 64822909
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46646680
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea (CID 46271131) is 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1nnc(N(C)C2CCCCC2)s1.
What is the InChIKey of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is HMPWDTOVEHPVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-22(11-6-4-3-5-7-11)17-21-20-16(28-17)19-15(24)18-13-10-12(23(25)26)8-9-14(13)27-2/h8-11H,3-7H2,1-2H3,(H2,18,19,20,24).
What are the key properties of 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 406.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 46271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).