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

C19H21N5O2S2 — CID 8601822

IUPAC1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N5O2S2/c1-4-12-5-7-13(8-6-12)20-19(27)24-23-15(25)9-14-21-17(26)16-10(2)11(3)28-18(16)22-14/h5-8H,4,9H2,1-3H3,(H,23,25)(H2,20,24,27)(H,21,22,26)
InChIKeyNIWDFLHYSXMQPN-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.72
Rot. Bonds4

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

1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea (PubChem CID 8601822) 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-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea
PubChem CID8601822
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-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N5O2S2/c1-4-12-5-7-13(8-6-12)20-19(27)24-23-15(25)9-14-21-17(26)16-10(2)11(3)28-18(16)22-14/h5-8H,4,9H2,1-3H3,(H,23,25)(H2,20,24,27)(H,21,22,26)
InChIKeyNIWDFLHYSXMQPN-UHFFFAOYSA-N
XLogP2.72
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.72
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-(2,5-dimethylphenyl)thiourea
CID 8601820
N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
CID 4808802
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
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
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-phenylsulfanylpropanehydrazide
CID 4808821
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18229742
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide
CID 4808796
5-chloro-N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 4808817
N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684
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-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490

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-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea (CID 8601822) is 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)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-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea?
The InChIKey is NIWDFLHYSXMQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-4-12-5-7-13(8-6-12)20-19(27)24-23-15(25)9-14-21-17(26)16-10(2)11(3)28-18(16)22-14/h5-8H,4,9H2,1-3H3,(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-(4-ethylphenyl)thiourea?
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea has a molecular weight of 415.54 g/mol, XLogP of 2.72, 4 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-(4-ethylphenyl)thiourea is sourced from PubChem (CID 8601822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).