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

C12H17N5OS — CID 58695909

IUPAC(6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESC=CCNC(=O)[C@H]1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C12H17N5OS/c1-2-5-15-10(18)7-3-4-8-9(6-7)19-12(16-8)17-11(13)14/h2,7H,1,3-6H2,(H,15,18)(H4,13,14,16,17)/t7-/m0/s1
InChIKeyIIYIRWDHKMHWMJ-ZETCQYMHSA-N
MW279.37 g/mol
LogP0.46
Rot. Bonds4

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

(6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 58695909) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID58695909
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name(6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESC=CCNC(=O)[C@H]1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C12H17N5OS/c1-2-5-15-10(18)7-3-4-8-9(6-7)19-12(16-8)17-11(13)14/h2,7H,1,3-6H2,(H,15,18)(H4,13,14,16,17)/t7-/m0/s1
InChIKeyIIYIRWDHKMHWMJ-ZETCQYMHSA-N
XLogP0.46
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 58695909) is (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is C=CCNC(=O)[C@H]1CCc2nc(N=C(N)N)sc2C1.
What is the InChIKey of (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is IIYIRWDHKMHWMJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-2-5-15-10(18)7-3-4-8-9(6-7)19-12(16-8)17-11(13)14/h2,7H,1,3-6H2,(H,15,18)(H4,13,14,16,17)/t7-/m0/s1.
What are the key properties of (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(diaminomethylideneamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 58695909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).