5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one

C18H17N5OS — CID 133453450

IUPAC5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CNc3ncnc4sc5c(c34)CCCC5)cc2[nH]1
InChIInChI=1S/C18H17N5OS/c24-18-22-12-6-5-10(7-13(12)23-18)8-19-16-15-11-3-1-2-4-14(11)25-17(15)21-9-20-16/h5-7,9H,1-4,8H2,(H,19,20,21)(H2,22,23,24)
InChIKeyZNOZPVAZITXKSS-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.35
Rot. Bonds3

About 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one

5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 133453450) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID133453450
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CNc3ncnc4sc5c(c34)CCCC5)cc2[nH]1
InChIInChI=1S/C18H17N5OS/c24-18-22-12-6-5-10(7-13(12)23-18)8-19-16-15-11-3-1-2-4-14(11)25-17(15)21-9-20-16/h5-7,9H,1-4,8H2,(H,19,20,21)(H2,22,23,24)
InChIKeyZNOZPVAZITXKSS-UHFFFAOYSA-N
XLogP3.35
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 60503061
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133342107
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133414949
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55680635
N-[(3-fluorophenyl)methyl]-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
CID 11646402
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7997122
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
CID 67554009
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009

Frequently Asked Questions

What is the IUPAC name of 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one (CID 133453450) is 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(CNc3ncnc4sc5c(c34)CCCC5)cc2[nH]1.
What is the InChIKey of 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZNOZPVAZITXKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c24-18-22-12-6-5-10(7-13(12)23-18)8-19-16-15-11-3-1-2-4-14(11)25-17(15)21-9-20-16/h5-7,9H,1-4,8H2,(H,19,20,21)(H2,22,23,24).
What are the key properties of 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one?
5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 351.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 133453450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).