1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea

C19H21N5O2S2 — CID 8601820

IUPAC1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H21N5O2S2/c1-9-5-6-10(2)13(7-9)20-19(27)24-23-15(25)8-14-21-17(26)16-11(3)12(4)28-18(16)22-14/h5-7H,8H2,1-4H3,(H,23,25)(H2,20,24,27)(H,21,22,26)
InChIKeyIWQFZEPKHOKCDR-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.78
Rot. Bonds3

About 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea

1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 8601820) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID8601820
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C19H21N5O2S2/c1-9-5-6-10(2)13(7-9)20-19(27)24-23-15(25)8-14-21-17(26)16-11(3)12(4)28-18(16)22-14/h5-7H,8H2,1-4H3,(H,23,25)(H2,20,24,27)(H,21,22,26)
InChIKeyIWQFZEPKHOKCDR-UHFFFAOYSA-N
XLogP2.78
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8601804
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8601822
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
CID 4808815
5-chloro-N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 4808817
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-phenylsulfanylpropanehydrazide
CID 4808821
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2505388
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide
CID 4808796
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 9177265
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 18231297
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea (CID 8601820) is 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is IWQFZEPKHOKCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-9-5-6-10(2)13(7-9)20-19(27)24-23-15(25)8-14-21-17(26)16-11(3)12(4)28-18(16)22-14/h5-7H,8H2,1-4H3,(H,23,25)(H2,20,24,27)(H,21,22,26).
What are the key properties of 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 415.54 g/mol, XLogP of 2.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8601820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).