4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline

C14H10BrClN4S2 — CID 168583965

IUPAC4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
SMILESClc1ncc(CNc2ccc(Sc3ncc(Br)cn3)cc2)s1
InChIInChI=1S/C14H10BrClN4S2/c15-9-5-19-14(20-6-9)22-11-3-1-10(2-4-11)17-7-12-8-18-13(16)21-12/h1-6,8,17H,7H2
InChIKeyKXDAIWMYHBJCHA-UHFFFAOYSA-N
MW413.75 g/mol
LogP5.11
Rot. Bonds5

About 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline

4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 168583965) has the molecular formula C14H10BrClN4S2 and a molecular weight of 413.75 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
PubChem CID168583965
Molecular FormulaC14H10BrClN4S2
Molecular Weight413.75 g/mol
Exact Mass411.92
IUPAC Name4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
SMILESClc1ncc(CNc2ccc(Sc3ncc(Br)cn3)cc2)s1
InChIInChI=1S/C14H10BrClN4S2/c15-9-5-19-14(20-6-9)22-11-3-1-10(2-4-11)17-7-12-8-18-13(16)21-12/h1-6,8,17H,7H2
InChIKeyKXDAIWMYHBJCHA-UHFFFAOYSA-N
XLogP5.11
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168584230
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
3-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2H-indazol-5-amine
CID 168583171
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline (CID 168583965) is 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline is Clc1ncc(CNc2ccc(Sc3ncc(Br)cn3)cc2)s1.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is KXDAIWMYHBJCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4S2/c15-9-5-19-14(20-6-9)22-11-3-1-10(2-4-11)17-7-12-8-18-13(16)21-12/h1-6,8,17H,7H2.
What are the key properties of 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 413.75 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 168583965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).