3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H19N5OS2 — CID 86624078

IUPAC3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNCc1ccc2nc[nH]c2c1.O=c1[nH]c(=S)[nH]c2sc3c(c12)CCCC3
InChIInChI=1S/C10H10N2OS2.C8H9N3/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H2,(H2,11,12,13,14);1-3,5H,4,9H2,(H,10,11)
InChIKeyLJQWJXOMYAOSIB-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.55
Rot. Bonds1

About 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 86624078) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID86624078
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNCc1ccc2nc[nH]c2c1.O=c1[nH]c(=S)[nH]c2sc3c(c12)CCCC3
InChIInChI=1S/C10H10N2OS2.C8H9N3/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H2,(H2,11,12,13,14);1-3,5H,4,9H2,(H,10,11)
InChIKeyLJQWJXOMYAOSIB-UHFFFAOYSA-N
XLogP3.55
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
11-methyl-5-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 820082
[4-(3H-benzimidazol-5-yl)phenyl]methanamine;5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 143629716
10-(3H-benzimidazol-5-yl)decan-1-amine
CID 150986948
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23859936
5-(aminomethyl)-1,3-dimethylbenzimidazol-2-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158006230
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39791294
2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid
CID 158168227

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 86624078) is 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is NCc1ccc2nc[nH]c2c1.O=c1[nH]c(=S)[nH]c2sc3c(c12)CCCC3.
What is the InChIKey of 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LJQWJXOMYAOSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS2.C8H9N3/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H2,(H2,11,12,13,14);1-3,5H,4,9H2,(H,10,11).
What are the key properties of 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 385.52 g/mol, XLogP of 3.55, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-ylmethanamine;2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86624078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).