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

C17H13N5OS — CID 66549151

IUPAC[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea
SMILESNC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C17H13N5OS/c18-16-15-14(20-8-21-16)12-5-4-10(7-13(12)24-15)9-2-1-3-11(6-9)22-17(19)23/h1-8H,(H2,18,20,21)(H3,19,22,23)
InChIKeyUZLVLEJMLNUUKU-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.58
Rot. Bonds2

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

[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea (PubChem CID 66549151) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea.

Molecular Properties

Compound Name[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea
PubChem CID66549151
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea
SMILESNC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIInChI=1S/C17H13N5OS/c18-16-15-14(20-8-21-16)12-5-4-10(7-13(12)24-15)9-2-1-3-11(6-9)22-17(19)23/h1-8H,(H2,18,20,21)(H3,19,22,23)
InChIKeyUZLVLEJMLNUUKU-UHFFFAOYSA-N
XLogP3.58
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-3-ethylurea
CID 70812935
7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 70812854
tert-butyl 2-[[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzoyl]amino]acetate
CID 70812945
7-(2-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 88992379
3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea
CID 123190076
1-[3-(4-aminothieno[3,2-d]pyrimidin-6-yl)phenyl]-3-phenylurea
CID 44528605
[3-[4-(aminomethyl)phenyl]phenyl]urea
CID 141415129
[3-(4-formylphenyl)phenyl]urea
CID 141415136
[5-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohexa-1,5-dien-1-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 123139861
N-[3-(1-amino-5,6-dihydro-[1]benzothiolo[2,3-c]azocin-9-yl)phenyl]acetamide
CID 123544966
6-(3-acetamidophenyl)-2-(carbamoylamino)-1H-indole-3-carboxamide
CID 59189816
7-amino-4-(3-benzamidophenyl)thieno[2,3-c]pyridine-2-carboxamide
CID 76852981

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea?
The IUPAC name of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea (CID 66549151) is [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea.
What is the SMILES notation for [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea?
The canonical SMILES for [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea is NC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1.
What is the InChIKey of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea?
The InChIKey is UZLVLEJMLNUUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS/c18-16-15-14(20-8-21-16)12-5-4-10(7-13(12)24-15)9-2-1-3-11(6-9)22-17(19)23/h1-8H,(H2,18,20,21)(H3,19,22,23).
What are the key properties of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea?
[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea has a molecular weight of 335.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]urea is sourced from PubChem (CID 66549151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).