N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

C16H12BrClFN3S2 — CID 134602204

IUPACN-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(NCc2cccc(Br)c2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C16H12BrClFN3S2/c17-11-3-1-2-10(6-11)9-21-14-8-13(19)15(7-12(14)18)24-22-16-20-4-5-23-16/h1-8,21H,9H2,(H,20,22)
InChIKeyDDCZGSXVXUCZBR-UHFFFAOYSA-N
MW444.78 g/mol
LogP6.43
Rot. Bonds6

About N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 134602204) has the molecular formula C16H12BrClFN3S2 and a molecular weight of 444.78 g/mol. Its IUPAC name is N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
PubChem CID134602204
Molecular FormulaC16H12BrClFN3S2
Molecular Weight444.78 g/mol
Exact Mass442.93
IUPAC NameN-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(NCc2cccc(Br)c2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C16H12BrClFN3S2/c17-11-3-1-2-10(6-11)9-21-14-8-13(19)15(7-12(14)18)24-22-16-20-4-5-23-16/h1-8,21H,9H2,(H,20,22)
InChIKeyDDCZGSXVXUCZBR-UHFFFAOYSA-N
XLogP6.43
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.78
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzylamino)-5-bromo-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134601818
N-[5-chloro-2-fluoro-4-(methylamino)phenyl]sulfanyl-1,3-thiazol-2-amine
CID 134477064
N-[5-chloro-4-[(2,6-difluorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602301
N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092240
N-[5-chloro-4-[(3,4-dichlorophenyl)methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602007
N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
CID 166786014
N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134601976
N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
CID 134536330
N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602247
N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092394
2-N-[(3-bromophenyl)methyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114088952
N-[5-chloro-2-fluoro-4-[[4-(furan-3-yl)-6-(4-methylphenyl)-3-pyridinyl]amino]phenyl]sulfanyl-1,3-thiazol-2-amine
CID 178082783

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (CID 134602204) is N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is Fc1cc(NCc2cccc(Br)c2)c(Cl)cc1SNc1nccs1.
What is the InChIKey of N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The InChIKey is DDCZGSXVXUCZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3S2/c17-11-3-1-2-10(6-11)9-21-14-8-13(19)15(7-12(14)18)24-22-16-20-4-5-23-16/h1-8,21H,9H2,(H,20,22).
What are the key properties of N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 444.78 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromophenyl)methylamino]-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 134602204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).