N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine

C17H17N3S2 — CID 123415607

IUPACN,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine
SMILESC=C(Sc1ncnc2scc(-c3ccccc3C)c12)N(C)C
InChIInChI=1S/C17H17N3S2/c1-11-7-5-6-8-13(11)14-9-21-16-15(14)17(19-10-18-16)22-12(2)20(3)4/h5-10H,2H2,1,3-4H3
InChIKeyDIHFKJUDYRZINH-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.79
Rot. Bonds4

About N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine

N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine (PubChem CID 123415607) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine
PubChem CID123415607
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC NameN,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine
SMILESC=C(Sc1ncnc2scc(-c3ccccc3C)c12)N(C)C
InChIInChI=1S/C17H17N3S2/c1-11-7-5-6-8-13(11)14-9-21-16-15(14)17(19-10-18-16)22-12(2)20(3)4/h5-10H,2H2,1,3-4H3
InChIKeyDIHFKJUDYRZINH-UHFFFAOYSA-N
XLogP4.79
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine?
The IUPAC name of N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine (CID 123415607) is N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine.
What is the SMILES notation for N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine?
The canonical SMILES for N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine is C=C(Sc1ncnc2scc(-c3ccccc3C)c12)N(C)C.
What is the InChIKey of N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine?
The InChIKey is DIHFKJUDYRZINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-11-7-5-6-8-13(11)14-9-21-16-15(14)17(19-10-18-16)22-12(2)20(3)4/h5-10H,2H2,1,3-4H3.
What are the key properties of N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine?
N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine has a molecular weight of 327.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethenamine is sourced from PubChem (CID 123415607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).