1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea

C19H17N5OS — CID 70812935

IUPAC1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C19H17N5OS/c1-2-21-19(25)24-13-6-3-11(4-7-13)12-5-8-14-15(9-12)26-17-16(14)22-10-23-18(17)20/h3-10H,2H2,1H3,(H2,20,22,23)(H2,21,24,25)
InChIKeyYKORUEGTKBJJLC-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.24
Rot. Bonds3

About 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea

1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea (PubChem CID 70812935) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea
PubChem CID70812935
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C19H17N5OS/c1-2-21-19(25)24-13-6-3-11(4-7-13)12-5-8-14-15(9-12)26-17-16(14)22-10-23-18(17)20/h3-10H,2H2,1H3,(H2,20,22,23)(H2,21,24,25)
InChIKeyYKORUEGTKBJJLC-UHFFFAOYSA-N
XLogP4.24
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea?
The IUPAC name of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea (CID 70812935) is 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1.
What is the InChIKey of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea?
The InChIKey is YKORUEGTKBJJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-2-21-19(25)24-13-6-3-11(4-7-13)12-5-8-14-15(9-12)26-17-16(14)22-10-23-18(17)20/h3-10H,2H2,1H3,(H2,20,22,23)(H2,21,24,25).
What are the key properties of 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea?
1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea has a molecular weight of 363.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea is sourced from PubChem (CID 70812935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).