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

C18H19ClFN3O2S2 — CID 17373186

IUPAC1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl
InChIInChI=1S/C18H19ClFN3O2S2/c1-2-25-16-6-4-3-5-15(16)21-18(26)23-22-17(24)11-27-10-12-7-8-13(20)9-14(12)19/h3-9H,2,10-11H2,1H3,(H,22,24)(H2,21,23,26)
InChIKeyBXXINDSAAPDETF-UHFFFAOYSA-N
MW427.95 g/mol
LogP4.13
Rot. Bonds7

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

1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea (PubChem CID 17373186) has the molecular formula C18H19ClFN3O2S2 and a molecular weight of 427.95 g/mol. Its IUPAC name is 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea
PubChem CID17373186
Molecular FormulaC18H19ClFN3O2S2
Molecular Weight427.95 g/mol
Exact Mass427.06
IUPAC Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl
InChIInChI=1S/C18H19ClFN3O2S2/c1-2-25-16-6-4-3-5-15(16)21-18(26)23-22-17(24)11-27-10-12-7-8-13(20)9-14(12)19/h3-9H,2,10-11H2,1H3,(H,22,24)(H2,21,23,26)
InChIKeyBXXINDSAAPDETF-UHFFFAOYSA-N
XLogP4.13
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-ethylphenyl)thiourea
CID 17373178
ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 17373217
2-chloro-N-(2-ethoxyphenyl)-4-fluorobenzamide
CID 2591172
2-[(2-ethoxyphenyl)methylsulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 18084613
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
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
1-(5-chloro-2-methoxyphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373111
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
N-(2-ethoxyphenyl)-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769058
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 889519
1-(3,5-difluorophenyl)-3-(2-ethoxyphenyl)thiourea
CID 53488862

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea (CID 17373186) is 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is BXXINDSAAPDETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2S2/c1-2-25-16-6-4-3-5-15(16)21-18(26)23-22-17(24)11-27-10-12-7-8-13(20)9-14(12)19/h3-9H,2,10-11H2,1H3,(H,22,24)(H2,21,23,26).
What are the key properties of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea?
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 427.95 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 17373186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).