12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine

C13H16ClN3OS — CID 82309442

IUPAC12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
SMILESCOCCCNc1nc(Cl)c2c3c(sc2n1)CCC3
InChIInChI=1S/C13H16ClN3OS/c1-18-7-3-6-15-13-16-11(14)10-8-4-2-5-9(8)19-12(10)17-13/h2-7H2,1H3,(H,15,16,17)
InChIKeyKVIZVICGBJWBKK-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.28
Rot. Bonds5

About 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine

12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine (PubChem CID 82309442) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine.

Molecular Properties

Compound Name12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
PubChem CID82309442
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
SMILESCOCCCNc1nc(Cl)c2c3c(sc2n1)CCC3
InChIInChI=1S/C13H16ClN3OS/c1-18-7-3-6-15-13-16-11(14)10-8-4-2-5-9(8)19-12(10)17-13/h2-7H2,1H3,(H,15,16,17)
InChIKeyKVIZVICGBJWBKK-UHFFFAOYSA-N
XLogP3.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)-N',N'-dimethylpropane-1,3-diamine
CID 95507054
N-tert-butyl-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
CID 82309445
2-(3,5-dimethylpyrazol-1-yl)-N-(3-methoxypropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3273030
methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
CID 18378847
2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 65133905
4-chloro-N-(3-ethoxypropyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 82461125
[10-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 62252886
12-chloro-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 82316421
1-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-N,N-dimethylmethanamine
CID 24712198
12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 102949469
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
10-benzyl-N-(3-ethoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965937

Frequently Asked Questions

What is the IUPAC name of 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine?
The IUPAC name of 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine (CID 82309442) is 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine.
What is the SMILES notation for 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine?
The canonical SMILES for 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine is COCCCNc1nc(Cl)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine?
The InChIKey is KVIZVICGBJWBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-18-7-3-6-15-13-16-11(14)10-8-4-2-5-9(8)19-12(10)17-13/h2-7H2,1H3,(H,15,16,17).
What are the key properties of 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine?
12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine has a molecular weight of 297.81 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine is sourced from PubChem (CID 82309442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).