1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea

C18H20FN3OS2 — CID 8942477

IUPAC1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)NCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H20FN3OS2/c1-12-3-8-16(9-13(12)2)25-11-17(23)21-22-18(24)20-10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyHFGIQIYHKJGGAJ-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.23
Rot. Bonds5

About 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea

1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 8942477) has the molecular formula C18H20FN3OS2 and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID8942477
Molecular FormulaC18H20FN3OS2
Molecular Weight377.51 g/mol
Exact Mass377.10
IUPAC Name1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)NCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H20FN3OS2/c1-12-3-8-16(9-13(12)2)25-11-17(23)21-22-18(24)20-10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyHFGIQIYHKJGGAJ-UHFFFAOYSA-N
XLogP3.23
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
CID 17373657
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
1-[(4-fluorophenyl)methyl]-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]thiourea
CID 8942130
1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
CID 7977674
1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373655
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
1-[(4-fluorophenyl)methyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 8942575
N-(3,5-difluorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 36553979
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
N'-[2-(3,4-dimethylphenyl)sulfanylacetyl]benzohydrazide
CID 2708508
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486756
N-[2-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 86822231

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea (CID 8942477) is 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea is Cc1ccc(SCC(=O)NNC(=S)NCc2ccc(F)cc2)cc1C.
What is the InChIKey of 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is HFGIQIYHKJGGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS2/c1-12-3-8-16(9-13(12)2)25-11-17(23)21-22-18(24)20-10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 377.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 8942477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).