2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole

C17H17N3S3 — CID 2005690

IUPAC2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole
SMILESCc1nc(SCSc2nc3ccccc3s2)nc2c1CCCC2
InChIInChI=1S/C17H17N3S3/c1-11-12-6-2-3-7-13(12)19-16(18-11)21-10-22-17-20-14-8-4-5-9-15(14)23-17/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyRNHHDOJZSVVIKT-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.12
Rot. Bonds4

About 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole

2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole (PubChem CID 2005690) has the molecular formula C17H17N3S3 and a molecular weight of 359.55 g/mol. Its IUPAC name is 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole
PubChem CID2005690
Molecular FormulaC17H17N3S3
Molecular Weight359.55 g/mol
Exact Mass359.06
IUPAC Name2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole
SMILESCc1nc(SCSc2nc3ccccc3s2)nc2c1CCCC2
InChIInChI=1S/C17H17N3S3/c1-11-12-6-2-3-7-13(12)19-16(18-11)21-10-22-17-20-14-8-4-5-9-15(14)23-17/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyRNHHDOJZSVVIKT-UHFFFAOYSA-N
XLogP5.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole (CID 2005690) is 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole is Cc1nc(SCSc2nc3ccccc3s2)nc2c1CCCC2.
What is the InChIKey of 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole?
The InChIKey is RNHHDOJZSVVIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S3/c1-11-12-6-2-3-7-13(12)19-16(18-11)21-10-22-17-20-14-8-4-5-9-15(14)23-17/h4-5,8-9H,2-3,6-7,10H2,1H3.
What are the key properties of 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole?
2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole has a molecular weight of 359.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2005690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).