2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide

C14H15BrN4S — CID 107546937

IUPAC2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NC(C)c2ccc(Br)cc2)n1
InChIInChI=1S/C14H15BrN4S/c1-8-7-12(13(16)20)19-14(17-8)18-9(2)10-3-5-11(15)6-4-10/h3-7,9H,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyRGFGCICNDPMVDJ-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.35
Rot. Bonds4

About 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide

2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546937) has the molecular formula C14H15BrN4S and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107546937
Molecular FormulaC14H15BrN4S
Molecular Weight351.27 g/mol
Exact Mass350.02
IUPAC Name2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NC(C)c2ccc(Br)cc2)n1
InChIInChI=1S/C14H15BrN4S/c1-8-7-12(13(16)20)19-14(17-8)18-9(2)10-3-5-11(15)6-4-10/h3-7,9H,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyRGFGCICNDPMVDJ-UHFFFAOYSA-N
XLogP3.35
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(4-bromophenyl)ethylamino]pyridine-2-carbothioamide
CID 64589642
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547540
2-[1-(diethylamino)propan-2-ylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547215
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
4-N-(4-bromophenyl)-6-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916834
N-[1-(4-fluorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 60726849
2-(cyclopropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546159
2-N-[1-(4-bromophenyl)ethyl]-6-chloropyridine-2,4-diamine
CID 104924061
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546515

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide (CID 107546937) is 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NC(C)c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is RGFGCICNDPMVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4S/c1-8-7-12(13(16)20)19-14(17-8)18-9(2)10-3-5-11(15)6-4-10/h3-7,9H,1-2H3,(H2,16,20)(H,17,18,19).
What are the key properties of 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide?
2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 351.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).