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

C18H19ClFN3OS2 — CID 40622002

IUPAC1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C18H19ClFN3OS2/c1-12(13-5-3-2-4-6-13)21-18(25)23-22-17(24)11-26-10-14-7-8-15(20)9-16(14)19/h2-9,12H,10-11H2,1H3,(H,22,24)(H2,21,23,25)/t12-/m1/s1
InChIKeyIZMXNCURIFVYCF-GFCCVEGCSA-N
MW411.96 g/mol
LogP3.97
Rot. Bonds6

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

1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 40622002) 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-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID40622002
Molecular FormulaC18H19ClFN3OS2
Molecular Weight411.96 g/mol
Exact Mass411.06
IUPAC Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C18H19ClFN3OS2/c1-12(13-5-3-2-4-6-13)21-18(25)23-22-17(24)11-26-10-14-7-8-15(20)9-16(14)19/h2-9,12H,10-11H2,1H3,(H,22,24)(H2,21,23,25)/t12-/m1/s1
InChIKeyIZMXNCURIFVYCF-GFCCVEGCSA-N
XLogP3.97
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 ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea (CID 40622002) is 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is IZMXNCURIFVYCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19ClFN3OS2/c1-12(13-5-3-2-4-6-13)21-18(25)23-22-17(24)11-26-10-14-7-8-15(20)9-16(14)19/h2-9,12H,10-11H2,1H3,(H,22,24)(H2,21,23,25)/t12-/m1/s1.
What are the key properties of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea?
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 411.96 g/mol, XLogP of 3.97, 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-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 40622002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).