1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea

C21H19N5O2S2 — CID 58768475

IUPAC1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NNc2ncnc3cc(-c4ccccc4)sc23)c1
InChIInChI=1S/C21H19N5O2S2/c1-27-14-8-9-17(28-2)15(10-14)24-21(29)26-25-20-19-16(22-12-23-20)11-18(30-19)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23,25)(H2,24,26,29)
InChIKeyXQZDFLDLWBQFNJ-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.69
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea

1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea (PubChem CID 58768475) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea
PubChem CID58768475
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NNc2ncnc3cc(-c4ccccc4)sc23)c1
InChIInChI=1S/C21H19N5O2S2/c1-27-14-8-9-17(28-2)15(10-14)24-21(29)26-25-20-19-16(22-12-23-20)11-18(30-19)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23,25)(H2,24,26,29)
InChIKeyXQZDFLDLWBQFNJ-UHFFFAOYSA-N
XLogP4.69
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-[[6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]thiourea
CID 10309522
1-cyclopropyl-3-[[6-(3-methylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]thiourea
CID 10309018
1-(2-methoxyethyl)-3-[[6-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]thiourea
CID 10237271
N-[(2-methoxyphenyl)methyl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 25164407
3-chloro-4-(4-methoxyphenyl)-1-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]azetidin-2-one
CID 10503106
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
4-chloro-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidine
CID 43332773
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
N'-[5-amino-6-(2,5-dimethoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 19142733
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
N-(2,5-dimethoxyphenyl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 46460468
(2R)-N-(2,5-dimethoxyphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345655

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea (CID 58768475) is 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea is COc1ccc(OC)c(NC(=S)NNc2ncnc3cc(-c4ccccc4)sc23)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea?
The InChIKey is XQZDFLDLWBQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-27-14-8-9-17(28-2)15(10-14)24-21(29)26-25-20-19-16(22-12-23-20)11-18(30-19)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23,25)(H2,24,26,29).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea?
1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea has a molecular weight of 437.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[(6-phenylthieno[3,2-d]pyrimidin-4-yl)amino]thiourea is sourced from PubChem (CID 58768475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).