1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H18F3N3OS2 — CID 17373031

IUPAC1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N3OS2/c1-12-6-2-3-7-13(12)10-27-11-16(25)23-24-17(26)22-15-9-5-4-8-14(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyYNCUNLAPHVSFBN-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.26
Rot. Bonds5

About 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17373031) has the molecular formula C18H18F3N3OS2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17373031
Molecular FormulaC18H18F3N3OS2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Name1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N3OS2/c1-12-6-2-3-7-13(12)10-27-11-16(25)23-24-17(26)22-15-9-5-4-8-14(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyYNCUNLAPHVSFBN-UHFFFAOYSA-N
XLogP4.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.26
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-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209458
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
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
1-(5-chloro-2-methoxyphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373111
2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25104099
1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373039
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
2-[(2,3-difluorophenyl)methylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26635770
1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 9468599

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17373031) is 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1ccccc1CSCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YNCUNLAPHVSFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS2/c1-12-6-2-3-7-13(12)10-27-11-16(25)23-24-17(26)22-15-9-5-4-8-14(15)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 413.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17373031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).