1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea

C15H14BrClIN3OS — CID 126519200

IUPAC1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea
SMILESNc1ccc(SCc2c(Cl)cccc2NC(=O)NCI)c(Br)c1
InChIInChI=1S/C15H14BrClIN3OS/c16-11-6-9(19)4-5-14(11)23-7-10-12(17)2-1-3-13(10)21-15(22)20-8-18/h1-6H,7-8,19H2,(H2,20,21,22)
InChIKeyNMOOGBQAYPAIIF-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.49
Rot. Bonds5

About 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea

1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea (PubChem CID 126519200) has the molecular formula C15H14BrClIN3OS and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea.

Molecular Properties

Compound Name1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea
PubChem CID126519200
Molecular FormulaC15H14BrClIN3OS
Molecular Weight526.63 g/mol
Exact Mass524.88
IUPAC Name1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea
SMILESNc1ccc(SCc2c(Cl)cccc2NC(=O)NCI)c(Br)c1
InChIInChI=1S/C15H14BrClIN3OS/c16-11-6-9(19)4-5-14(11)23-7-10-12(17)2-1-3-13(10)21-15(22)20-8-18/h1-6H,7-8,19H2,(H2,20,21,22)
InChIKeyNMOOGBQAYPAIIF-UHFFFAOYSA-N
XLogP5.49
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
2-(4-amino-2-bromophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 82838713
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 82841973
2-(4-amino-2-bromophenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 82838705
1-(4-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43544026
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 82838734
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777
5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 82840690
1-(5-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43551327
4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
CID 63747345
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea?
The IUPAC name of 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea (CID 126519200) is 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea.
What is the SMILES notation for 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea?
The canonical SMILES for 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea is Nc1ccc(SCc2c(Cl)cccc2NC(=O)NCI)c(Br)c1.
What is the InChIKey of 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea?
The InChIKey is NMOOGBQAYPAIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClIN3OS/c16-11-6-9(19)4-5-14(11)23-7-10-12(17)2-1-3-13(10)21-15(22)20-8-18/h1-6H,7-8,19H2,(H2,20,21,22).
What are the key properties of 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea?
1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea has a molecular weight of 526.63 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-chlorophenyl]-3-(iodomethyl)urea is sourced from PubChem (CID 126519200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).