4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine

C18H20N4S — CID 2917695

IUPAC4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H20N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h7-11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyINFLVPGJBQKTPD-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.38
Rot. Bonds3

About 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 2917695) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
PubChem CID2917695
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H20N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h7-11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyINFLVPGJBQKTPD-UHFFFAOYSA-N
XLogP4.38
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 6539985
4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
2,4-Diamino-6-benzyl-5-methylthieno[2,3-d]pyrimidine
CID 457382
7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-phenylurea
CID 6539971
Thienopyrimidine deriv. 11
CID 6539972
Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 72
CID 6539979
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-benzylurea
CID 6539981
Thienopyrimidine deriv. 74
CID 6539983
Thienopyrimidine deriv. 75
CID 6539984

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine (CID 2917695) is 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine is CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is INFLVPGJBQKTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-22(2)13-9-7-12(8-10-13)21-17-16-14-5-3-4-6-15(14)23-18(16)20-11-19-17/h7-11H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine has a molecular weight of 324.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 2917695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).