ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C21H24N6OS2 — CID 91011551

IUPACethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCC.Cc1nc(NC(=O)Nc2ccccc2)sc1CCNc1ncnc2ccsc12
InChIInChI=1S/C19H18N6OS2.C2H6/c1-12-15(7-9-20-17-16-14(8-10-27-16)21-11-22-17)28-19(23-12)25-18(26)24-13-5-3-2-4-6-13;1-2/h2-6,8,10-11H,7,9H2,1H3,(H,20,21,22)(H2,23,24,25,26);1-2H3
InChIKeyHKWFZFLQZKMEOG-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.78
Rot. Bonds6

About ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea

ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 91011551) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Nameethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID91011551
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC Nameethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea
SMILESCC.Cc1nc(NC(=O)Nc2ccccc2)sc1CCNc1ncnc2ccsc12
InChIInChI=1S/C19H18N6OS2.C2H6/c1-12-15(7-9-20-17-16-14(8-10-27-16)21-11-22-17)28-19(23-12)25-18(26)24-13-5-3-2-4-6-13;1-2/h2-6,8,10-11H,7,9H2,1H3,(H,20,21,22)(H2,23,24,25,26);1-2H3
InChIKeyHKWFZFLQZKMEOG-UHFFFAOYSA-N
XLogP5.78
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 91011551) is ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CC.Cc1nc(NC(=O)Nc2ccccc2)sc1CCNc1ncnc2ccsc12.
What is the InChIKey of ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is HKWFZFLQZKMEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS2.C2H6/c1-12-15(7-9-20-17-16-14(8-10-27-16)21-11-22-17)28-19(23-12)25-18(26)24-13-5-3-2-4-6-13;1-2/h2-6,8,10-11H,7,9H2,1H3,(H,20,21,22)(H2,23,24,25,26);1-2H3.
What are the key properties of ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea?
ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 440.60 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-methyl-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 91011551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).