10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C18H19N3S2 — CID 697187

IUPAC10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1ccc(CSc2nc(N)c3c4c(sc3n2)CCC4)c(C)c1
InChIInChI=1S/C18H19N3S2/c1-10-6-7-12(11(2)8-10)9-22-18-20-16(19)15-13-4-3-5-14(13)23-17(15)21-18/h6-8H,3-5,9H2,1-2H3,(H2,19,20,21)
InChIKeyOCBGSQZAPPBIGM-UHFFFAOYSA-N
MW341.51 g/mol
LogP4.67
Rot. Bonds3

About 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 697187) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID697187
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCc1ccc(CSc2nc(N)c3c4c(sc3n2)CCC4)c(C)c1
InChIInChI=1S/C18H19N3S2/c1-10-6-7-12(11(2)8-10)9-22-18-20-16(19)15-13-4-3-5-14(13)23-17(15)21-18/h6-8H,3-5,9H2,1-2H3,(H2,19,20,21)
InChIKeyOCBGSQZAPPBIGM-UHFFFAOYSA-N
XLogP4.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 40517897
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 38834124
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 29377571
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17457901
(6S)-2-benzylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911977
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 16542242
ethyl 2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16542170
10-(5-bromothiophen-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61025316
2-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 146048129
ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 15497009
5-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658713

Frequently Asked Questions

What is the IUPAC name of 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 697187) is 10-[(2,4-dimethylphenyl)methylsulfanyl]-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 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Cc1ccc(CSc2nc(N)c3c4c(sc3n2)CCC4)c(C)c1.
What is the InChIKey of 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is OCBGSQZAPPBIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-10-6-7-12(11(2)8-10)9-22-18-20-16(19)15-13-4-3-5-14(13)23-17(15)21-18/h6-8H,3-5,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 10-[(2,4-dimethylphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
10-[(2,4-dimethylphenyl)methylsulfanyl]-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 341.51 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2,4-dimethylphenyl)methylsulfanyl]-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 697187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).