1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea

C18H20FN3OS2 — CID 17373655

IUPAC1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H20FN3OS2/c1-12-3-8-16(9-13(12)2)20-18(24)22-21-17(23)11-25-10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyUMKSWPPOBQAVFG-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.69
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea

1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 17373655) has the molecular formula C18H20FN3OS2 and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID17373655
Molecular FormulaC18H20FN3OS2
Molecular Weight377.51 g/mol
Exact Mass377.10
IUPAC Name1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2)cc1C
InChIInChI=1S/C18H20FN3OS2/c1-12-3-8-16(9-13(12)2)20-18(24)22-21-17(23)11-25-10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyUMKSWPPOBQAVFG-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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'}

Analyze 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
CID 17373657
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 17373178
1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 9468599
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686
1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8942477
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157491
N-[1-(3,4-dimethylphenyl)propyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 132652658
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100699224
N'-(3,4-dimethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948414
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021226

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea (CID 17373655) is 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is UMKSWPPOBQAVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS2/c1-12-3-8-16(9-13(12)2)20-18(24)22-21-17(23)11-25-10-14-4-6-15(19)7-5-14/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea?
1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 377.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 17373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).