7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C12H17N5OS — CID 10850300

IUPAC7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCNc1ncnc2c1c(C(N)=S)cn2COCC
InChIInChI=1S/C12H17N5OS/c1-3-14-11-9-8(10(13)19)5-17(7-18-4-2)12(9)16-6-15-11/h5-6H,3-4,7H2,1-2H3,(H2,13,19)(H,14,15,16)
InChIKeyYWALJDJZRPWKSV-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.49
Rot. Bonds6

About 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 10850300) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID10850300
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCCNc1ncnc2c1c(C(N)=S)cn2COCC
InChIInChI=1S/C12H17N5OS/c1-3-14-11-9-8(10(13)19)5-17(7-18-4-2)12(9)16-6-15-11/h5-6H,3-4,7H2,1-2H3,(H2,13,19)(H,14,15,16)
InChIKeyYWALJDJZRPWKSV-UHFFFAOYSA-N
XLogP1.49
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 10850300) is 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is CCNc1ncnc2c1c(C(N)=S)cn2COCC.
What is the InChIKey of 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is YWALJDJZRPWKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-3-14-11-9-8(10(13)19)5-17(7-18-4-2)12(9)16-6-15-11/h5-6H,3-4,7H2,1-2H3,(H2,13,19)(H,14,15,16).
What are the key properties of 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 279.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 10850300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).