1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea

C22H18Cl2F2N4S2 — CID 2421054

IUPAC1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
SMILESFc1cc(NC(=S)NCc2ccc(CNC(=S)Nc3ccc(Cl)c(F)c3)cc2)ccc1Cl
InChIInChI=1S/C22H18Cl2F2N4S2/c23-17-7-5-15(9-19(17)25)29-21(31)27-11-13-1-2-14(4-3-13)12-28-22(32)30-16-6-8-18(24)20(26)10-16/h1-10H,11-12H2,(H2,27,29,31)(H2,28,30,32)
InChIKeyAGOYBDGDMVYPKN-UHFFFAOYSA-N
MW511.45 g/mol
LogP6.24
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea

1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea (PubChem CID 2421054) has the molecular formula C22H18Cl2F2N4S2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
PubChem CID2421054
Molecular FormulaC22H18Cl2F2N4S2
Molecular Weight511.45 g/mol
Exact Mass510.03
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
SMILESFc1cc(NC(=S)NCc2ccc(CNC(=S)Nc3ccc(Cl)c(F)c3)cc2)ccc1Cl
InChIInChI=1S/C22H18Cl2F2N4S2/c23-17-7-5-15(9-19(17)25)29-21(31)27-11-13-1-2-14(4-3-13)12-28-22(32)30-16-6-8-18(24)20(26)10-16/h1-10H,11-12H2,(H2,27,29,31)(H2,28,30,32)
InChIKeyAGOYBDGDMVYPKN-UHFFFAOYSA-N
XLogP6.24
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
N'-(4-chloro-3-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]oxamide
CID 46199606
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654545
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639574
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
N-(2-amino-2-sulfanylideneethyl)-N'-(4-chloro-3-fluorophenyl)oxamide
CID 54955496

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea (CID 2421054) is 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea is Fc1cc(NC(=S)NCc2ccc(CNC(=S)Nc3ccc(Cl)c(F)c3)cc2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea?
The InChIKey is AGOYBDGDMVYPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F2N4S2/c23-17-7-5-15(9-19(17)25)29-21(31)27-11-13-1-2-14(4-3-13)12-28-22(32)30-16-6-8-18(24)20(26)10-16/h1-10H,11-12H2,(H2,27,29,31)(H2,28,30,32).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea?
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea has a molecular weight of 511.45 g/mol, XLogP of 6.24, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 2421054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).