[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate

C18H23N5O2S — CID 87957103

IUPAC[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate
SMILESCN(CCc1ccccc1)C(=O)OC1CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C18H23N5O2S/c1-23(11-10-12-6-3-2-4-7-12)18(24)25-13-8-5-9-14-15(13)21-17(26-14)22-16(19)20/h2-4,6-7,13H,5,8-11H2,1H3,(H4,19,20,21,22)
InChIKeyOAZUCTSIKNGXEQ-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.74
Rot. Bonds5

About [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate

[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate (PubChem CID 87957103) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate
PubChem CID87957103
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate
SMILESCN(CCc1ccccc1)C(=O)OC1CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C18H23N5O2S/c1-23(11-10-12-6-3-2-4-7-12)18(24)25-13-8-5-9-14-15(13)21-17(26-14)22-16(19)20/h2-4,6-7,13H,5,8-11H2,1H3,(H4,19,20,21,22)
InChIKeyOAZUCTSIKNGXEQ-UHFFFAOYSA-N
XLogP2.74
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate?
The IUPAC name of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate (CID 87957103) is [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate.
What is the SMILES notation for [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate?
The canonical SMILES for [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate is CN(CCc1ccccc1)C(=O)OC1CCCc2sc(N=C(N)N)nc21.
What is the InChIKey of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate?
The InChIKey is OAZUCTSIKNGXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-23(11-10-12-6-3-2-4-7-12)18(24)25-13-8-5-9-14-15(13)21-17(26-14)22-16(19)20/h2-4,6-7,13H,5,8-11H2,1H3,(H4,19,20,21,22).
What are the key properties of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate?
[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate has a molecular weight of 373.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl] N-methyl-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 87957103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).