N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C20H13Cl2IN2O2S — CID 3426666

IUPACN-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(I)cc1Cl
InChIInChI=1S/C20H13Cl2IN2O2S/c21-13-3-1-12(2-4-13)18-9-6-15(27-18)7-10-19(26)25-20(28)24-17-8-5-14(23)11-16(17)22/h1-11H,(H2,24,25,26,28)
InChIKeyTWZNBEONDQVHJR-UHFFFAOYSA-N
MW543.21 g/mol
LogP6.38
Rot. Bonds4

About N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3426666) has the molecular formula C20H13Cl2IN2O2S and a molecular weight of 543.21 g/mol. Its IUPAC name is N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID3426666
Molecular FormulaC20H13Cl2IN2O2S
Molecular Weight543.21 g/mol
Exact Mass541.91
IUPAC NameN-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(I)cc1Cl
InChIInChI=1S/C20H13Cl2IN2O2S/c21-13-3-1-12(2-4-13)18-9-6-15(27-18)7-10-19(26)25-20(28)24-17-8-5-14(23)11-16(17)22/h1-11H,(H2,24,25,26,28)
InChIKeyTWZNBEONDQVHJR-UHFFFAOYSA-N
XLogP6.38
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.21
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-ethyl-4-iodophenyl)carbamothioyl]prop-2-enamide
CID 21169618
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3384334
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3270147
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17113915

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 3426666) is N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(I)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is TWZNBEONDQVHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2IN2O2S/c21-13-3-1-12(2-4-13)18-9-6-15(27-18)7-10-19(26)25-20(28)24-17-8-5-14(23)11-16(17)22/h1-11H,(H2,24,25,26,28).
What are the key properties of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 543.21 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3426666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).