N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide

C18H11BrClIN2OS — CID 3568567

IUPACN-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1I)c1cccc2c(Cl)cccc12
InChIInChI=1S/C18H11BrClIN2OS/c19-10-7-8-16(15(21)9-10)22-18(25)23-17(24)13-5-1-4-12-11(13)3-2-6-14(12)20/h1-9H,(H2,22,23,24,25)
InChIKeyYREFMHJDCXAMGD-UHFFFAOYSA-N
MW545.63 g/mol
LogP5.99
Rot. Bonds2

About N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide

N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide (PubChem CID 3568567) has the molecular formula C18H11BrClIN2OS and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
PubChem CID3568567
Molecular FormulaC18H11BrClIN2OS
Molecular Weight545.63 g/mol
Exact Mass543.85
IUPAC NameN-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1I)c1cccc2c(Cl)cccc12
InChIInChI=1S/C18H11BrClIN2OS/c19-10-7-8-16(15(21)9-10)22-18(25)23-17(24)13-5-1-4-12-11(13)3-2-6-14(12)20/h1-9H,(H2,22,23,24,25)
InChIKeyYREFMHJDCXAMGD-UHFFFAOYSA-N
XLogP5.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22775522
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-chlorobenzamide
CID 4263729
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
CID 4513114
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 4063907
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 3322322
5-chloro-N-(quinolin-8-ylcarbamothioyl)naphthalene-1-carboxamide
CID 4559222
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide (CID 3568567) is N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(Br)cc1I)c1cccc2c(Cl)cccc12.
What is the InChIKey of N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
The InChIKey is YREFMHJDCXAMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClIN2OS/c19-10-7-8-16(15(21)9-10)22-18(25)23-17(24)13-5-1-4-12-11(13)3-2-6-14(12)20/h1-9H,(H2,22,23,24,25).
What are the key properties of N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide?
N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 3568567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).