3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C20H30N4S — CID 131993792

IUPAC3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCC(C)CN(C)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C20H30N4S/c1-12(2)10-24(3)14-6-4-5-13(9-14)15-7-8-16-17(15)18-19(21)22-11-23-20(18)25-16/h11-15H,4-10H2,1-3H3,(H2,21,22,23)/t13?,14-,15?/m0/s1
InChIKeyZUYXHJSRLUNEQE-SLTAFYQDSA-N
MW358.56 g/mol
LogP4.45
Rot. Bonds4

About 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 131993792) has the molecular formula C20H30N4S and a molecular weight of 358.56 g/mol. Its IUPAC name is 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID131993792
Molecular FormulaC20H30N4S
Molecular Weight358.56 g/mol
Exact Mass358.22
IUPAC Name3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCC(C)CN(C)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C20H30N4S/c1-12(2)10-24(3)14-6-4-5-13(9-14)15-7-8-16-17(15)18-19(21)22-11-23-20(18)25-16/h11-15H,4-10H2,1-3H3,(H2,21,22,23)/t13?,14-,15?/m0/s1
InChIKeyZUYXHJSRLUNEQE-SLTAFYQDSA-N
XLogP4.45
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide
CID 131993793
3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993679
3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993872
1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine
CID 131993798
N-methyl-N-(2-methylpropyl)cyclopentanamine
CID 89147388
(12S)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951296
(12R)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951295
1-[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-1-ol;sulfane
CID 160765670
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2378169
methane;methanol;N-methyl-N-(2-methylpropyl)cyclobutanamine
CID 155582647
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethane-1,1-diol
CID 123726625

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 131993792) is 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CC(C)CN(C)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1.
What is the InChIKey of 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is ZUYXHJSRLUNEQE-SLTAFYQDSA-N. The full InChI is InChI=1S/C20H30N4S/c1-12(2)10-24(3)14-6-4-5-13(9-14)15-7-8-16-17(15)18-19(21)22-11-23-20(18)25-16/h11-15H,4-10H2,1-3H3,(H2,21,22,23)/t13?,14-,15?/m0/s1.
What are the key properties of 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 358.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 131993792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).