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

C18H19ClFN3OS2 — CID 17373178

IUPAC1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H19ClFN3OS2/c1-2-12-3-7-15(8-4-12)21-18(25)23-22-17(24)11-26-10-13-5-6-14(20)9-16(13)19/h3-9H,2,10-11H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyRUNIWISBNIWWTA-UHFFFAOYSA-N
MW411.96 g/mol
LogP4.29
Rot. Bonds6

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

1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea (PubChem CID 17373178) has the molecular formula C18H19ClFN3OS2 and a molecular weight of 411.96 g/mol. Its IUPAC name is 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
PubChem CID17373178
Molecular FormulaC18H19ClFN3OS2
Molecular Weight411.96 g/mol
Exact Mass411.06
IUPAC Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H19ClFN3OS2/c1-2-12-3-7-15(8-4-12)21-18(25)23-22-17(24)11-26-10-13-5-6-14(20)9-16(13)19/h3-9H,2,10-11H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyRUNIWISBNIWWTA-UHFFFAOYSA-N
XLogP4.29
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 54.29
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-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea
CID 17373186
ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 17373217
1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373655
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 134017055
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 3844116
2-chloro-4-fluoro-1-(propylsulfanylmethyl)benzene
CID 112815536
2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 25103488

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea (CID 17373178) is 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea?
The InChIKey is RUNIWISBNIWWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3OS2/c1-2-12-3-7-15(8-4-12)21-18(25)23-22-17(24)11-26-10-13-5-6-14(20)9-16(13)19/h3-9H,2,10-11H2,1H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea?
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea has a molecular weight of 411.96 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 17373178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).