1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea

C22H20Cl2N4O2S2 — CID 1252379

IUPAC1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(Cl)c(NC(=S)Nc2ccccc2OC)cc1Cl
InChIInChI=1S/C22H20Cl2N4O2S2/c1-29-19-9-5-3-7-15(19)25-21(31)27-17-11-14(24)18(12-13(17)23)28-22(32)26-16-8-4-6-10-20(16)30-2/h3-12H,1-2H3,(H2,25,27,31)(H2,26,28,32)
InChIKeyKCXUSCDZQVEBAX-UHFFFAOYSA-N
MW507.47 g/mol
LogP6.63
Rot. Bonds6

About 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea

1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 1252379) has the molecular formula C22H20Cl2N4O2S2 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
PubChem CID1252379
Molecular FormulaC22H20Cl2N4O2S2
Molecular Weight507.47 g/mol
Exact Mass506.04
IUPAC Name1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(Cl)c(NC(=S)Nc2ccccc2OC)cc1Cl
InChIInChI=1S/C22H20Cl2N4O2S2/c1-29-19-9-5-3-7-15(19)25-21(31)27-17-11-14(24)18(12-13(17)23)28-22(32)26-16-8-4-6-10-20(16)30-2/h3-12H,1-2H3,(H2,25,27,31)(H2,26,28,32)
InChIKeyKCXUSCDZQVEBAX-UHFFFAOYSA-N
XLogP6.63
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea
CID 1481151
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3430599
1-[1-(3,4-dichlorophenyl)ethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3441173
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
1-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea (CID 1252379) is 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1cc(Cl)c(NC(=S)Nc2ccccc2OC)cc1Cl.
What is the InChIKey of 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is KCXUSCDZQVEBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S2/c1-29-19-9-5-3-7-15(19)25-21(31)27-17-11-14(24)18(12-13(17)23)28-22(32)26-16-8-4-6-10-20(16)30-2/h3-12H,1-2H3,(H2,25,27,31)(H2,26,28,32).
What are the key properties of 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea?
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 507.47 g/mol, XLogP of 6.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 1252379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).