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

C18H20FN3OS2 — CID 17373657

IUPAC1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NNC(=O)CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3OS2/c1-13-2-4-14(5-3-13)10-20-18(24)22-21-17(23)12-25-11-15-6-8-16(19)9-7-15/h2-9H,10-12H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyKTMHSTQGDNJNQV-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.06
Rot. Bonds6

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

1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 17373657) has the molecular formula C18H20FN3OS2 and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID17373657
Molecular FormulaC18H20FN3OS2
Molecular Weight377.51 g/mol
Exact Mass377.10
IUPAC Name1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NNC(=O)CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3OS2/c1-13-2-4-14(5-3-13)10-20-18(24)22-21-17(23)12-25-11-15-6-8-16(19)9-7-15/h2-9H,10-12H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyKTMHSTQGDNJNQV-UHFFFAOYSA-N
XLogP3.06
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.06
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

2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 9468599
1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373655
1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8942477
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
1-[(4-fluorophenyl)methyl]-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]thiourea
CID 8942130
1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373039
1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea
CID 2210039
1-[(4-fluorophenyl)methyl]-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea
CID 8943221
N-[[4-(diethylamino)phenyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 100599953
1-[(4-fluorophenyl)methyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 8942575

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea (CID 17373657) is 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)NNC(=O)CSCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is KTMHSTQGDNJNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS2/c1-13-2-4-14(5-3-13)10-20-18(24)22-21-17(23)12-25-11-15-6-8-16(19)9-7-15/h2-9H,10-12H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea?
1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 377.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 17373657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).