4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione

C21H16N6S5 — CID 70676975

IUPAC4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione
SMILESNC1=NC(=S)N=C(N)C1=C(SCc1nc2ccccc2s1)SCc1nc2ccccc2s1
InChIInChI=1S/C21H16N6S5/c22-18-17(19(23)27-21(28)26-18)20(29-9-15-24-11-5-1-3-7-13(11)31-15)30-10-16-25-12-6-2-4-8-14(12)32-16/h1-8H,9-10H2,(H4,22,23,26,27,28)
InChIKeySLYKFLUFTYAJLP-UHFFFAOYSA-N
MW512.74 g/mol
LogP5.30
Rot. Bonds6

About 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione

4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione (PubChem CID 70676975) has the molecular formula C21H16N6S5 and a molecular weight of 512.74 g/mol. Its IUPAC name is 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione.

Molecular Properties

Compound Name4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione
PubChem CID70676975
Molecular FormulaC21H16N6S5
Molecular Weight512.74 g/mol
Exact Mass512.00
IUPAC Name4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione
SMILESNC1=NC(=S)N=C(N)C1=C(SCc1nc2ccccc2s1)SCc1nc2ccccc2s1
InChIInChI=1S/C21H16N6S5/c22-18-17(19(23)27-21(28)26-18)20(29-9-15-24-11-5-1-3-7-13(11)31-15)30-10-16-25-12-6-2-4-8-14(12)32-16/h1-8H,9-10H2,(H4,22,23,26,27,28)
InChIKeySLYKFLUFTYAJLP-UHFFFAOYSA-N
XLogP5.30
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 104631541
2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline
CID 104631200
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
2-ethyl-1,3-benzothiazole
CID 123878265
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
CID 104631179

Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione?
The IUPAC name of 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione (CID 70676975) is 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione.
What is the SMILES notation for 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione?
The canonical SMILES for 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione is NC1=NC(=S)N=C(N)C1=C(SCc1nc2ccccc2s1)SCc1nc2ccccc2s1.
What is the InChIKey of 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione?
The InChIKey is SLYKFLUFTYAJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6S5/c22-18-17(19(23)27-21(28)26-18)20(29-9-15-24-11-5-1-3-7-13(11)31-15)30-10-16-25-12-6-2-4-8-14(12)32-16/h1-8H,9-10H2,(H4,22,23,26,27,28).
What are the key properties of 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione?
4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione has a molecular weight of 512.74 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-5-[bis(1,3-benzothiazol-2-ylmethylsulfanyl)methylidene]pyrimidine-2-thione is sourced from PubChem (CID 70676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).