1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea

C29H26Cl2N4O2S2 — CID 52948715

IUPAC1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2N4O2S2/c30-20-10-14-22(15-11-20)32-28(36)34-24-6-1-3-8-26(24)38-18-5-19-39-27-9-4-2-7-25(27)35-29(37)33-23-16-12-21(31)13-17-23/h1-4,6-17H,5,18-19H2,(H2,32,34,36)(H2,33,35,37)
InChIKeyKIBFTWWVUPGBMR-UHFFFAOYSA-N
MW597.59 g/mol
LogP9.56
Rot. Bonds10

About 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea

1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea (PubChem CID 52948715) has the molecular formula C29H26Cl2N4O2S2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea
PubChem CID52948715
Molecular FormulaC29H26Cl2N4O2S2
Molecular Weight597.59 g/mol
Exact Mass596.09
IUPAC Name1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2N4O2S2/c30-20-10-14-22(15-11-20)32-28(36)34-24-6-1-3-8-26(24)38-18-5-19-39-27-9-4-2-7-25(27)35-29(37)33-23-16-12-21(31)13-17-23/h1-4,6-17H,5,18-19H2,(H2,32,34,36)(H2,33,35,37)
InChIKeyKIBFTWWVUPGBMR-UHFFFAOYSA-N
XLogP9.56
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chlorophenyl)-3-(2-methylsulfanylphenyl)urea
CID 2226935
N-(4-chlorophenyl)-N'-[2-(methylthio)phenyl]urea
CID 2243648
N-(4-chlorophenyl)phenothiazine-10-carboxamide
CID 4244497
1-(4-Chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
CID 122194388
Urea, N-2H-1,4-benzothiazin-3-yl-N'-(4-chlorophenyl)-
CID 3065505
1-(3-Chloro-4-fluoro-phenyl)-3-[2-[[2-[(3-chloro-4-fluoro-phenyl)carbamoylamino]phenyl]disulfanyl]phenyl]urea
CID 462939
2-[2-[(3,4-Dichlorophenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997047
1-Phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea
CID 25146504
1-(3,4-Dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea
CID 25146505
1-(3,4-Dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea
CID 25146506
11,14-Dithia-2,4,21,23-tetrazatetracyclo[22.2.2.05,10.015,20]octacosa-1(27),5,7,9,15,17,19,24(28),25-nonaene-3,22-dione
CID 25146598
1-Phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea
CID 25146599

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea (CID 52948715) is 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The InChIKey is KIBFTWWVUPGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O2S2/c30-20-10-14-22(15-11-20)32-28(36)34-24-6-1-3-8-26(24)38-18-5-19-39-27-9-4-2-7-25(27)35-29(37)33-23-16-12-21(31)13-17-23/h1-4,6-17H,5,18-19H2,(H2,32,34,36)(H2,33,35,37).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea has a molecular weight of 597.59 g/mol, XLogP of 9.56, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[3-[2-[(4-chlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea is sourced from PubChem (CID 52948715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).