1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea

C17H17F2N3O2S2 — CID 8682801

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H17F2N3O2S2/c1-11-2-8-14(9-3-11)26-10-15(23)21-22-17(25)20-12-4-6-13(7-5-12)24-16(18)19/h2-9,16H,10H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyYTJUKEGAGSTSCE-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.71
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea (PubChem CID 8682801) has the molecular formula C17H17F2N3O2S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
PubChem CID8682801
Molecular FormulaC17H17F2N3O2S2
Molecular Weight397.47 g/mol
Exact Mass397.07
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H17F2N3O2S2/c1-11-2-8-14(9-3-11)26-10-15(23)21-22-17(25)20-12-4-6-13(7-5-12)24-16(18)19/h2-9,16H,10H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyYTJUKEGAGSTSCE-UHFFFAOYSA-N
XLogP3.71
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.71
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

N-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26800978
1-[4-(difluoromethoxy)phenyl]-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
CID 8654187
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
2-(4-acetamidophenyl)sulfanyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 26599961
N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007817
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
N-[2-(difluoromethoxy)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2995782
3-(4-methylphenoxy)-N'-[2-(4-methylphenyl)sulfanylacetyl]propanehydrazide
CID 18273997
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea (CID 8682801) is 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea is Cc1ccc(SCC(=O)NNC(=S)Nc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
The InChIKey is YTJUKEGAGSTSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S2/c1-11-2-8-14(9-3-11)26-10-15(23)21-22-17(25)20-12-4-6-13(7-5-12)24-16(18)19/h2-9,16H,10H2,1H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea has a molecular weight of 397.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 8682801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).