1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea

C17H19N5OS — CID 6539986

IUPAC1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1
InChIInChI=1S/C17H19N5OS/c1-2-3-8-19-17(23)22-12-6-4-11(5-7-12)13-9-24-16-14(13)15(18)20-10-21-16/h4-7,9-10H,2-3,8H2,1H3,(H2,18,20,21)(H2,19,22,23)
InChIKeyZCANFQFOKQRQAW-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.86
Rot. Bonds5

About 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea (PubChem CID 6539986) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea
PubChem CID6539986
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1
InChIInChI=1S/C17H19N5OS/c1-2-3-8-19-17(23)22-12-6-4-11(5-7-12)13-9-24-16-14(13)15(18)20-10-21-16/h4-7,9-10H,2-3,8H2,1H3,(H2,18,20,21)(H2,19,22,23)
InChIKeyZCANFQFOKQRQAW-UHFFFAOYSA-N
XLogP3.86
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylbutyl)urea
CID 69058580
1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
CID 21011566
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 47103578
N-butyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2393174
5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28849118
1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807595
1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(4-methylphenyl)urea
CID 18451383
5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59794248
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea
CID 69056238
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
N-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyacetamide
CID 2708025

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea?
The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea (CID 6539986) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea.
What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea?
The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea is CCCCNC(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1.
What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea?
The InChIKey is ZCANFQFOKQRQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-2-3-8-19-17(23)22-12-6-4-11(5-7-12)13-9-24-16-14(13)15(18)20-10-21-16/h4-7,9-10H,2-3,8H2,1H3,(H2,18,20,21)(H2,19,22,23).
What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea?
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea has a molecular weight of 341.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea is sourced from PubChem (CID 6539986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).