3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

C14H20N4S2 — CID 155167094

IUPAC3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESC1=C(CSC2=N[C@@H]3CCCC[C@H]3N2)N2CCCN=C2S1
InChIInChI=1S/C14H20N4S2/c1-2-5-12-11(4-1)16-13(17-12)19-8-10-9-20-14-15-6-3-7-18(10)14/h9,11-12H,1-8H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyUGOPMVTTWXXUQC-VXGBXAGGSA-N
MW308.48 g/mol
LogP2.64
Rot. Bonds2

About 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine (PubChem CID 155167094) has the molecular formula C14H20N4S2 and a molecular weight of 308.48 g/mol. Its IUPAC name is 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
PubChem CID155167094
Molecular FormulaC14H20N4S2
Molecular Weight308.48 g/mol
Exact Mass308.11
IUPAC Name3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESC1=C(CSC2=N[C@@H]3CCCC[C@H]3N2)N2CCCN=C2S1
InChIInChI=1S/C14H20N4S2/c1-2-5-12-11(4-1)16-13(17-12)19-8-10-9-20-14-15-6-3-7-18(10)14/h9,11-12H,1-8H2,(H,16,17)/t11-,12-/m1/s1
InChIKeyUGOPMVTTWXXUQC-VXGBXAGGSA-N
XLogP2.64
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The IUPAC name of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine (CID 155167094) is 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The canonical SMILES for 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine is C1=C(CSC2=N[C@@H]3CCCC[C@H]3N2)N2CCCN=C2S1.
What is the InChIKey of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The InChIKey is UGOPMVTTWXXUQC-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20N4S2/c1-2-5-12-11(4-1)16-13(17-12)19-8-10-9-20-14-15-6-3-7-18(10)14/h9,11-12H,1-8H2,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine?
3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine has a molecular weight of 308.48 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 155167094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).