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

C15H17N5O2S — CID 87957238

IUPAC[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate
SMILESNC(N)=Nc1nc2c(s1)CC(OC(=O)Nc1ccccc1)CC2
InChIInChI=1S/C15H17N5O2S/c16-13(17)20-14-19-11-7-6-10(8-12(11)23-14)22-15(21)18-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyDFXTWNJLUCHMEY-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.15
Rot. Bonds3

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

[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate (PubChem CID 87957238) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate
PubChem CID87957238
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate
SMILESNC(N)=Nc1nc2c(s1)CC(OC(=O)Nc1ccccc1)CC2
InChIInChI=1S/C15H17N5O2S/c16-13(17)20-14-19-11-7-6-10(8-12(11)23-14)22-15(21)18-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyDFXTWNJLUCHMEY-UHFFFAOYSA-N
XLogP2.15
TPSA115.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.15
H-Bond Donors ≤ 53
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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Related Compounds

2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 10087063
(4-oxocyclohexyl) N-phenylcarbamate
CID 5238930
(6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 58695909
[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-tert-butylcarbamate
CID 175514050
oxetan-3-yl N-phenylcarbamate
CID 54313632
[(6R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-tert-butylcarbamate
CID 175514077
[(6S)-2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-tert-butylcarbamate
CID 175514087
(3,5-dimethylcyclohexyl) N-phenylcarbamate
CID 58534443
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
[(3Z)-cyclooct-3-en-1-yl] N-phenylcarbamate
CID 5381423
tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate
CID 177360018

Frequently Asked Questions

What is the IUPAC name of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate?
The IUPAC name of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate (CID 87957238) is [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate.
What is the SMILES notation for [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate?
The canonical SMILES for [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate is NC(N)=Nc1nc2c(s1)CC(OC(=O)Nc1ccccc1)CC2.
What is the InChIKey of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate?
The InChIKey is DFXTWNJLUCHMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c16-13(17)20-14-19-11-7-6-10(8-12(11)23-14)22-15(21)18-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,18,21)(H4,16,17,19,20).
What are the key properties of [2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate?
[2-(diaminomethylideneamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate has a molecular weight of 331.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 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-6-yl] N-phenylcarbamate is sourced from PubChem (CID 87957238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).