N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine

C13H18ClN3S2 — CID 112658823

IUPACN-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C13H18ClN3S2/c1-4-9(8-18-3)17(2)7-11-15-12(14)10-5-6-19-13(10)16-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyZPDXVXGQYVKMPT-UHFFFAOYSA-N
MW315.90 g/mol
LogP3.92
Rot. Bonds6

About N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine

N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 112658823) has the molecular formula C13H18ClN3S2 and a molecular weight of 315.90 g/mol. Its IUPAC name is N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID112658823
Molecular FormulaC13H18ClN3S2
Molecular Weight315.90 g/mol
Exact Mass315.06
IUPAC NameN-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)Cc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C13H18ClN3S2/c1-4-9(8-18-3)17(2)7-11-15-12(14)10-5-6-19-13(10)16-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyZPDXVXGQYVKMPT-UHFFFAOYSA-N
XLogP3.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.90
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methylbutan-1-amine
CID 62188469
N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62187944
N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methylcyclopentanamine
CID 62189688
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 106993912
2-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl-propan-2-ylamino]acetamide
CID 62187940
2-(bromomethyl)-4-chlorothieno[2,3-d]pyrimidine
CID 119088627
N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 62189221
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103329656
2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112661035
4-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine
CID 55119649
N-ethyl-2-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62183378
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 79187954

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine (CID 112658823) is N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)Cc1nc(Cl)c2ccsc2n1.
What is the InChIKey of N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is ZPDXVXGQYVKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S2/c1-4-9(8-18-3)17(2)7-11-15-12(14)10-5-6-19-13(10)16-11/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine?
N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 315.90 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 112658823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).