1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea

C17H17N5O3S2 — CID 21036636

IUPAC1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ncnc2cc(-c3ccc4c(c3)OCO4)sc12
InChIInChI=1S/C17H17N5O3S2/c1-23-5-4-18-17(26)22-21-16-15-11(19-8-20-16)7-14(27-15)10-2-3-12-13(6-10)25-9-24-12/h2-3,6-8H,4-5,9H2,1H3,(H2,18,22,26)(H,19,20,21)
InChIKeyPZPJKHCKORIGBA-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.52
Rot. Bonds6

About 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea

1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea (PubChem CID 21036636) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea
PubChem CID21036636
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ncnc2cc(-c3ccc4c(c3)OCO4)sc12
InChIInChI=1S/C17H17N5O3S2/c1-23-5-4-18-17(26)22-21-16-15-11(19-8-20-16)7-14(27-15)10-2-3-12-13(6-10)25-9-24-12/h2-3,6-8H,4-5,9H2,1H3,(H2,18,22,26)(H,19,20,21)
InChIKeyPZPJKHCKORIGBA-UHFFFAOYSA-N
XLogP2.52
TPSA89.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166185
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166186
5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile
CID 25166380
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 167950243
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46093942
6-(1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)quinazolin-4-amine
CID 44968239
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
1-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)urea
CID 110306573
N-(2-acetamidoethyl)-6-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)pyridine-3-carboxamide
CID 126472031
3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 29128059
5-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)furan-2-carboxamide
CID 19465699
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea (CID 21036636) is 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNc1ncnc2cc(-c3ccc4c(c3)OCO4)sc12.
What is the InChIKey of 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea?
The InChIKey is PZPJKHCKORIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-23-5-4-18-17(26)22-21-16-15-11(19-8-20-16)7-14(27-15)10-2-3-12-13(6-10)25-9-24-12/h2-3,6-8H,4-5,9H2,1H3,(H2,18,22,26)(H,19,20,21).
What are the key properties of 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea?
1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea has a molecular weight of 403.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1,3-benzodioxol-5-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 21036636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).