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

C17H18FN3OS2 — CID 9468599

IUPAC1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccc(CSCC(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C17H18FN3OS2/c1-12-6-8-13(9-7-12)10-24-11-16(22)20-21-17(23)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeySAEYAWIRGYSGEQ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.39
Rot. Bonds5

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

1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 9468599) has the molecular formula C17H18FN3OS2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID9468599
Molecular FormulaC17H18FN3OS2
Molecular Weight363.48 g/mol
Exact Mass363.09
IUPAC Name1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccc(CSCC(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C17H18FN3OS2/c1-12-6-8-13(9-7-12)10-24-11-16(22)20-21-17(23)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeySAEYAWIRGYSGEQ-UHFFFAOYSA-N
XLogP3.39
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.39
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
1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209458
1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea
CID 9468541
1-(2-fluorophenyl)-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]thiourea
CID 9468573
1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373655
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
2-benzylsulfanyl-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 9418190
1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 2211712
1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373118
1-(2,3-dichlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373036
N-(2-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399619
1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9085190

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (CID 9468599) is 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is Cc1ccc(CSCC(=O)NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is SAEYAWIRGYSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS2/c1-12-6-8-13(9-7-12)10-24-11-16(22)20-21-17(23)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 363.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 9468599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).