N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine

C19H28N4S2 — CID 144962250

IUPACN'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine
SMILESCNCCCN(CC1(C)CC1)Sc1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C19H28N4S2/c1-19(8-9-19)13-23(11-3-10-20-2)25-15-6-7-16-17(12-15)24-18(22-16)21-14-4-5-14/h6-7,12,14,20H,3-5,8-11,13H2,1-2H3,(H,21,22)
InChIKeyRBFQUZMKZQJFFX-UHFFFAOYSA-N
MW376.60 g/mol
LogP4.59
Rot. Bonds10

About N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine

N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine (PubChem CID 144962250) has the molecular formula C19H28N4S2 and a molecular weight of 376.60 g/mol. Its IUPAC name is N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine
PubChem CID144962250
Molecular FormulaC19H28N4S2
Molecular Weight376.60 g/mol
Exact Mass376.18
IUPAC NameN'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine
SMILESCNCCCN(CC1(C)CC1)Sc1ccc2nc(NC3CC3)sc2c1
InChIInChI=1S/C19H28N4S2/c1-19(8-9-19)13-23(11-3-10-20-2)25-15-6-7-16-17(12-15)24-18(22-16)21-14-4-5-14/h6-7,12,14,20H,3-5,8-11,13H2,1-2H3,(H,21,22)
InChIKeyRBFQUZMKZQJFFX-UHFFFAOYSA-N
XLogP4.59
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-[(1-methylcyclopropyl)methyl]amino]propyl]formamide
CID 144962193
N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine;ethane;1-fluoro-4-methylbenzene;[4-(hydroxymethyl)-5-methoxyoxolan-3-yl] formate
CID 144962254
tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene
CID 142349949
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate
CID 123302783
6-bromo-N-cyclopropyl-1,3-benzothiazol-2-amine
CID 45496579
2-N-(4-methylcyclohexyl)-1,3-benzothiazole-2,6-diamine
CID 63231366
N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine (CID 144962250) is N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine is CNCCCN(CC1(C)CC1)Sc1ccc2nc(NC3CC3)sc2c1.
What is the InChIKey of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine?
The InChIKey is RBFQUZMKZQJFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S2/c1-19(8-9-19)13-23(11-3-10-20-2)25-15-6-7-16-17(12-15)24-18(22-16)21-14-4-5-14/h6-7,12,14,20H,3-5,8-11,13H2,1-2H3,(H,21,22).
What are the key properties of N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine?
N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine has a molecular weight of 376.60 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl]-N-methyl-N'-[(1-methylcyclopropyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 144962250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).