N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide

C17H21N5O2S — CID 154360660

IUPACN'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide
SMILESCc1nnsc1/C(=N\CC1CCCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O2S/c1-12-16(25-21-20-12)17(18-11-13-7-3-2-4-8-13)19-14-9-5-6-10-15(14)22(23)24/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,19)
InChIKeyWKZMOUBBPKBCEI-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.19
Rot. Bonds5

About N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide

N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide (PubChem CID 154360660) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide.

Molecular Properties

Compound NameN'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide
PubChem CID154360660
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide
SMILESCc1nnsc1/C(=N\CC1CCCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O2S/c1-12-16(25-21-20-12)17(18-11-13-7-3-2-4-8-13)19-14-9-5-6-10-15(14)22(23)24/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,19)
InChIKeyWKZMOUBBPKBCEI-UHFFFAOYSA-N
XLogP4.19
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17303345
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 74605508
2-[(2E,5R)-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 135659651
2-[(2Z)-2-[(E)-1-cyclohexylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 135408371
2-nitro-N-(thian-3-ylmethyl)aniline
CID 114282787
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7405057

Frequently Asked Questions

What is the IUPAC name of N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide?
The IUPAC name of N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide (CID 154360660) is N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide.
What is the SMILES notation for N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide?
The canonical SMILES for N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide is Cc1nnsc1/C(=N\CC1CCCCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide?
The InChIKey is WKZMOUBBPKBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-12-16(25-21-20-12)17(18-11-13-7-3-2-4-8-13)19-14-9-5-6-10-15(14)22(23)24/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,19).
What are the key properties of N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide?
N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide has a molecular weight of 359.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexylmethyl)-4-methyl-N-(2-nitrophenyl)thiadiazole-5-carboximidamide is sourced from PubChem (CID 154360660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).