ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide

C21H29N5OS — CID 145238783

IUPACethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide
SMILESCC.CSN(Cc1ccc(C(=O)NN)cc1)c1ccc2cnn(C(C)C)c2c1
InChIInChI=1S/C19H23N5OS.C2H6/c1-13(2)24-18-10-17(9-8-16(18)11-21-24)23(26-3)12-14-4-6-15(7-5-14)19(25)22-20;1-2/h4-11,13H,12,20H2,1-3H3,(H,22,25);1-2H3
InChIKeyBBBCFTXLBCKHPO-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.53
Rot. Bonds6

About ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide

ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide (PubChem CID 145238783) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide.

Molecular Properties

Compound Nameethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide
PubChem CID145238783
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Nameethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide
SMILESCC.CSN(Cc1ccc(C(=O)NN)cc1)c1ccc2cnn(C(C)C)c2c1
InChIInChI=1S/C19H23N5OS.C2H6/c1-13(2)24-18-10-17(9-8-16(18)11-21-24)23(26-3)12-14-4-6-15(7-5-14)19(25)22-20;1-2/h4-11,13H,12,20H2,1-3H3,(H,22,25);1-2H3
InChIKeyBBBCFTXLBCKHPO-UHFFFAOYSA-N
XLogP4.53
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
CID 161475048
4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzohydrazide
CID 112666671
ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine
CID 145238720
6-(2-methylpropyl)-1-propan-2-ylindazole
CID 138583309
4-[[ethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 63573634
4-[[butan-2-yl(methyl)amino]methyl]benzohydrazide
CID 63573814
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)thiomorpholine-4-carboxamide
CID 134584424
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine
CID 145238390
4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 63573274
1-amino-N-(1-propan-2-ylindazol-6-yl)cyclohexane-1-carboxamide;hydrochloride
CID 75495671
4-amino-N-(1-propan-2-ylindazol-6-yl)butanamide
CID 119308053
N-methyl-1-(1-propan-2-ylindazol-6-yl)ethanamine
CID 84724165

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide?
The IUPAC name of ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide (CID 145238783) is ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide.
What is the SMILES notation for ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide?
The canonical SMILES for ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide is CC.CSN(Cc1ccc(C(=O)NN)cc1)c1ccc2cnn(C(C)C)c2c1.
What is the InChIKey of ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide?
The InChIKey is BBBCFTXLBCKHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.C2H6/c1-13(2)24-18-10-17(9-8-16(18)11-21-24)23(26-3)12-14-4-6-15(7-5-14)19(25)22-20;1-2/h4-11,13H,12,20H2,1-3H3,(H,22,25);1-2H3.
What are the key properties of ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide?
ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide has a molecular weight of 399.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[methylsulfanyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzohydrazide is sourced from PubChem (CID 145238783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).