1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

C20H18FN3O2S2 — CID 9218538

IUPAC1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H18FN3O2S2/c1-26-16-8-2-13(3-9-16)12-22-20(27)24-23-19(25)18-11-10-17(28-18)14-4-6-15(21)7-5-14/h2-11H,12H2,1H3,(H,23,25)(H2,22,24,27)
InChIKeyDUAGFWHVCPJFLG-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.87
Rot. Bonds5

About 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9218538) has the molecular formula C20H18FN3O2S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9218538
Molecular FormulaC20H18FN3O2S2
Molecular Weight415.52 g/mol
Exact Mass415.08
IUPAC Name1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C20H18FN3O2S2/c1-26-16-8-2-13(3-9-16)12-22-20(27)24-23-19(25)18-11-10-17(28-18)14-4-6-15(21)7-5-14/h2-11H,12H2,1H3,(H,23,25)(H2,22,24,27)
InChIKeyDUAGFWHVCPJFLG-UHFFFAOYSA-N
XLogP3.87
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 46083095
N-hydroxy-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 58657217
5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554181
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
5-(4-fluorophenyl)-N'-(3-methylbutanoyl)thiophene-2-carbohydrazide
CID 9140377
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
N-(2-hydroxyethyl)-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 117087642
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 8943086
5-(4-fluorophenyl)-N'-(2-methylpropanoyl)thiophene-2-carbohydrazide
CID 24554163

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9218538) is 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is DUAGFWHVCPJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S2/c1-26-16-8-2-13(3-9-16)12-22-20(27)24-23-19(25)18-11-10-17(28-18)14-4-6-15(21)7-5-14/h2-11H,12H2,1H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 415.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9218538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).