1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea

C22H20ClN3O2S2 — CID 2209051

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O2S2/c1-28-19-13-12-16(23)14-18(19)24-22(29)26-25-21(27)20(15-8-4-2-5-9-15)30-17-10-6-3-7-11-17/h2-14,20H,1H3,(H,25,27)(H2,24,26,29)/t20-/m1/s1
InChIKeyOMVSNPFGVDRLDN-HXUWFJFHSA-N
MW458.01 g/mol
LogP5.20
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea (PubChem CID 2209051) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
PubChem CID2209051
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O2S2/c1-28-19-13-12-16(23)14-18(19)24-22(29)26-25-21(27)20(15-8-4-2-5-9-15)30-17-10-6-3-7-11-17/h2-14,20H,1H3,(H,25,27)(H2,24,26,29)/t20-/m1/s1
InChIKeyOMVSNPFGVDRLDN-HXUWFJFHSA-N
XLogP5.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.20
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

(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 17374997
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23100911
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168503
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 19677668
(2R)-N-(5-chloro-2-methoxyphenyl)-2-methoxy-2-phenylacetamide
CID 815936
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2956706
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712857

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea (CID 2209051) is 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea is COc1ccc(Cl)cc1NC(=S)NNC(=O)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea?
The InChIKey is OMVSNPFGVDRLDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c1-28-19-13-12-16(23)14-18(19)24-22(29)26-25-21(27)20(15-8-4-2-5-9-15)30-17-10-6-3-7-11-17/h2-14,20H,1H3,(H,25,27)(H2,24,26,29)/t20-/m1/s1.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea has a molecular weight of 458.01 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea is sourced from PubChem (CID 2209051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).