N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine

C15H21ClN4S — CID 82066525

IUPACN-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(Cl)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H21ClN4S/c1-3-20(4-2)9-8-17-13-12-10-6-5-7-11(10)21-14(12)19-15(16)18-13/h3-9H2,1-2H3,(H,17,18,19)
InChIKeyBXHOFPAIHDKRQL-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.59
Rot. Bonds6

About N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine

N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 82066525) has the molecular formula C15H21ClN4S and a molecular weight of 324.88 g/mol. Its IUPAC name is N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID82066525
Molecular FormulaC15H21ClN4S
Molecular Weight324.88 g/mol
Exact Mass324.12
IUPAC NameN-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(Cl)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H21ClN4S/c1-3-20(4-2)9-8-17-13-12-10-6-5-7-11(10)21-14(12)19-15(16)18-13/h3-9H2,1-2H3,(H,17,18,19)
InChIKeyBXHOFPAIHDKRQL-UHFFFAOYSA-N
XLogP3.59
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine 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-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
10-tert-butyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63486943
N,2-dipropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 63485548
N',N'-dimethyl-N-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine
CID 35477938
2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066557
N-propyl-10-(propylsulfanylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 65128711
N-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 82460678
10-butyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 79412827
N-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2176613
N-ethyl-10-propan-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189030
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158

Frequently Asked Questions

What is the IUPAC name of N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine (CID 82066525) is N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1nc(Cl)nc2sc3c(c12)CCC3.
What is the InChIKey of N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is BXHOFPAIHDKRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4S/c1-3-20(4-2)9-8-17-13-12-10-6-5-7-11(10)21-14(12)19-15(16)18-13/h3-9H2,1-2H3,(H,17,18,19).
What are the key properties of N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine?
N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 324.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 82066525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).