4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C19H18N4S — CID 705301

IUPAC4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc2ncn(-c3ncnc4sc5c(c34)CCCC5)c2cc1C
InChIInChI=1S/C19H18N4S/c1-11-7-14-15(8-12(11)2)23(10-22-14)18-17-13-5-3-4-6-16(13)24-19(17)21-9-20-18/h7-10H,3-6H2,1-2H3
InChIKeyVJSRSMNDPLMVFR-UHFFFAOYSA-N
MW334.45 g/mol
LogP4.53
Rot. Bonds1

About 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 705301) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID705301
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc2ncn(-c3ncnc4sc5c(c34)CCCC5)c2cc1C
InChIInChI=1S/C19H18N4S/c1-11-7-14-15(8-12(11)2)23(10-22-14)18-17-13-5-3-4-6-16(13)24-19(17)21-9-20-18/h7-10H,3-6H2,1-2H3
InChIKeyVJSRSMNDPLMVFR-UHFFFAOYSA-N
XLogP4.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 705301) is 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cc2ncn(-c3ncnc4sc5c(c34)CCCC5)c2cc1C.
What is the InChIKey of 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is VJSRSMNDPLMVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c1-11-7-14-15(8-12(11)2)23(10-22-14)18-17-13-5-3-4-6-16(13)24-19(17)21-9-20-18/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 334.45 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethylbenzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 705301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).