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

C18H19N5O2S2 — CID 8601804

IUPAC1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H19N5O2S2/c1-9-4-6-12(7-5-9)19-18(26)23-22-14(24)8-13-20-16(25)15-10(2)11(3)27-17(15)21-13/h4-7H,8H2,1-3H3,(H,22,24)(H2,19,23,26)(H,20,21,25)
InChIKeyVDSSMORNRNSOMT-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.47
Rot. Bonds3

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

1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 8601804) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 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-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID8601804
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C18H19N5O2S2/c1-9-4-6-12(7-5-9)19-18(26)23-22-14(24)8-13-20-16(25)15-10(2)11(3)27-17(15)21-13/h4-7H,8H2,1-3H3,(H,22,24)(H2,19,23,26)(H,20,21,25)
InChIKeyVDSSMORNRNSOMT-UHFFFAOYSA-N
XLogP2.47
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.47
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-ethylphenyl)thiourea
CID 8601822
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-(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-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
CID 4808802
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-phenylsulfanylpropanehydrazide
CID 4808821
5-chloro-N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 4808817
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2,3-dimethoxybenzohydrazide
CID 4808796
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
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
N-(6-amino-3-pyridinyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
CID 119515230

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-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (CID 8601804) is 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)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-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(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-methylphenyl)thiourea?
The InChIKey is VDSSMORNRNSOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-9-4-6-12(7-5-9)19-18(26)23-22-14(24)8-13-20-16(25)15-10(2)11(3)27-17(15)21-13/h4-7H,8H2,1-3H3,(H,22,24)(H2,19,23,26)(H,20,21,25).
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-methylphenyl)thiourea?
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 401.52 g/mol, XLogP of 2.47, 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-(4-methylphenyl)thiourea is sourced from PubChem (CID 8601804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).