2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C15H17N5OS — CID 10087063

IUPAC2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESNC(N)=Nc1nc2c(s1)CC(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C15H17N5OS/c16-14(17)20-15-19-11-7-6-9(8-12(11)22-15)13(21)18-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyQMAOJYKWYMFLDP-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.79
Rot. Bonds3

About 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 10087063) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID10087063
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESNC(N)=Nc1nc2c(s1)CC(C(=O)Nc1ccccc1)CC2
InChIInChI=1S/C15H17N5OS/c16-14(17)20-15-19-11-7-6-9(8-12(11)22-15)13(21)18-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyQMAOJYKWYMFLDP-UHFFFAOYSA-N
XLogP1.79
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl] N-phenylcarbamate
CID 87957238
(6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 58695909
N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680621
N-(3-fluorophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203099
N-(3,5-dimethylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203066
N-(3-cyanophenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203106
methyl 3-[(2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl)amino]benzoate
CID 113203096
N-(4-ethylphenyl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113202936
2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
CID 10334411
N-phenyl-2,3-dihydro-1H-indene-2-carboxamide
CID 112520410
N-(3,4-dimethoxyphenyl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680789
N-(3-chloro-4-methoxyphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203078

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 10087063) is 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is NC(N)=Nc1nc2c(s1)CC(C(=O)Nc1ccccc1)CC2.
What is the InChIKey of 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is QMAOJYKWYMFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c16-14(17)20-15-19-11-7-6-9(8-12(11)22-15)13(21)18-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,21)(H4,16,17,19,20).
What are the key properties of 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 10087063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).