8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

C12H12N4OS2 — CID 167013145

IUPAC8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCc1cc2c(s1)c(=O)n(CC1CC1)c1n[nH]c(=S)n21
InChIInChI=1S/C12H12N4OS2/c1-6-4-8-9(19-6)10(17)15(5-7-2-3-7)11-13-14-12(18)16(8)11/h4,7H,2-3,5H2,1H3,(H,14,18)
InChIKeyDFINZXWRXQZHSU-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.49
Rot. Bonds2

About 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one (PubChem CID 167013145) has the molecular formula C12H12N4OS2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
PubChem CID167013145
Molecular FormulaC12H12N4OS2
Molecular Weight292.39 g/mol
Exact Mass292.05
IUPAC Name8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCc1cc2c(s1)c(=O)n(CC1CC1)c1n[nH]c(=S)n21
InChIInChI=1S/C12H12N4OS2/c1-6-4-8-9(19-6)10(17)15(5-7-2-3-7)11-13-14-12(18)16(8)11/h4,7H,2-3,5H2,1H3,(H,14,18)
InChIKeyDFINZXWRXQZHSU-UHFFFAOYSA-N
XLogP2.49
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The IUPAC name of 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one (CID 167013145) is 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The canonical SMILES for 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one is Cc1cc2c(s1)c(=O)n(CC1CC1)c1n[nH]c(=S)n21.
What is the InChIKey of 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The InChIKey is DFINZXWRXQZHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2/c1-6-4-8-9(19-6)10(17)15(5-7-2-3-7)11-13-14-12(18)16(8)11/h4,7H,2-3,5H2,1H3,(H,14,18).
What are the key properties of 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one has a molecular weight of 292.39 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 167013145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).