1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea

C18H20FN7O3S2 — CID 164885621

IUPAC1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCCn1c(SCC(=O)NNC(=S)Nc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20FN7O3S2/c1-4-26-13-14(24(2)18(29)25(3)15(13)28)21-17(26)31-9-12(27)22-23-16(30)20-11-7-5-10(19)6-8-11/h5-8H,4,9H2,1-3H3,(H,22,27)(H2,20,23,30)
InChIKeyVDVWWJGLRQHBPW-UHFFFAOYSA-N
MW465.54 g/mol
LogP0.70
Rot. Bonds5

About 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea

1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 164885621) has the molecular formula C18H20FN7O3S2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID164885621
Molecular FormulaC18H20FN7O3S2
Molecular Weight465.54 g/mol
Exact Mass465.11
IUPAC Name1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCCn1c(SCC(=O)NNC(=S)Nc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20FN7O3S2/c1-4-26-13-14(24(2)18(29)25(3)15(13)28)21-17(26)31-9-12(27)22-23-16(30)20-11-7-5-10(19)6-8-11/h5-8H,4,9H2,1-3H3,(H,22,27)(H2,20,23,30)
InChIKeyVDVWWJGLRQHBPW-UHFFFAOYSA-N
XLogP0.70
TPSA114.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea with MolForge

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Related Compounds

2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 3153532
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3178494
N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 164885647
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
CID 3005876
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea (CID 164885621) is 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea is CCn1c(SCC(=O)NNC(=S)Nc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is VDVWWJGLRQHBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O3S2/c1-4-26-13-14(24(2)18(29)25(3)15(13)28)21-17(26)31-9-12(27)22-23-16(30)20-11-7-5-10(19)6-8-11/h5-8H,4,9H2,1-3H3,(H,22,27)(H2,20,23,30).
What are the key properties of 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 465.54 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 164885621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).