ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine

C22H30N4S2 — CID 145238720

IUPACethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine
SMILESC=C(NN)c1ccc(CN(SC)c2ccc3nc(C(C)C)sc3c2)cc1.CC
InChIInChI=1S/C20H24N4S2.C2H6/c1-13(2)20-22-18-10-9-17(11-19(18)26-20)24(25-4)12-15-5-7-16(8-6-15)14(3)23-21;1-2/h5-11,13,23H,3,12,21H2,1-2,4H3;1-2H3
InChIKeyOKTAADFGKKHUHY-UHFFFAOYSA-N
MW414.64 g/mol
LogP6.16
Rot. Bonds7

About ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine

ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine (PubChem CID 145238720) has the molecular formula C22H30N4S2 and a molecular weight of 414.64 g/mol. Its IUPAC name is ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Nameethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine
PubChem CID145238720
Molecular FormulaC22H30N4S2
Molecular Weight414.64 g/mol
Exact Mass414.19
IUPAC Nameethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine
SMILESC=C(NN)c1ccc(CN(SC)c2ccc3nc(C(C)C)sc3c2)cc1.CC
InChIInChI=1S/C20H24N4S2.C2H6/c1-13(2)20-22-18-10-9-17(11-19(18)26-20)24(25-4)12-15-5-7-16(8-6-15)14(3)23-21;1-2/h5-11,13,23H,3,12,21H2,1-2,4H3;1-2H3
InChIKeyOKTAADFGKKHUHY-UHFFFAOYSA-N
XLogP6.16
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine with MolForge

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Related Compounds

methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 161227592
N-[(2-propan-2-yl-1,3-benzothiazol-6-yl)methyl]cyclopentanamine
CID 166557540
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
1-amino-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119753611
5-(2-methylpropyl)-2-propan-2-yl-1,3-benzothiazole
CID 134533017
1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclohexan-1-amine
CID 117438981
1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid
CID 117407859
2-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)ethanol
CID 84699598
6-[(dipropylamino)methyl]-1,3-benzothiazol-2-amine
CID 65348790
N,N-dimethyl-3-[[2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetyl]amino]benzamide
CID 60593198
3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117465769
3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
CID 134584568

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine?
The IUPAC name of ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine (CID 145238720) is ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine.
What is the SMILES notation for ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine?
The canonical SMILES for ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine is C=C(NN)c1ccc(CN(SC)c2ccc3nc(C(C)C)sc3c2)cc1.CC.
What is the InChIKey of ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine?
The InChIKey is OKTAADFGKKHUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S2.C2H6/c1-13(2)20-22-18-10-9-17(11-19(18)26-20)24(25-4)12-15-5-7-16(8-6-15)14(3)23-21;1-2/h5-11,13,23H,3,12,21H2,1-2,4H3;1-2H3.
What are the key properties of ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine?
ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine has a molecular weight of 414.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-methylsulfanyl-2-propan-2-yl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 145238720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).