(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate

C16H17BrN2OS — CID 8775307

IUPAC(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(\N)SCc2ccccc2Br)cc1
InChIInChI=1S/C16H17BrN2OS/c1-2-20-14-9-7-13(8-10-14)19-16(18)21-11-12-5-3-4-6-15(12)17/h3-10H,2,11H2,1H3,(H2,18,19)
InChIKeySXGFIQATFOVRBQ-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.73
Rot. Bonds5

About (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate

(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate (PubChem CID 8775307) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate
PubChem CID8775307
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate
SMILESCCOc1ccc(/N=C(\N)SCc2ccccc2Br)cc1
InChIInChI=1S/C16H17BrN2OS/c1-2-20-14-9-7-13(8-10-14)19-16(18)21-11-12-5-3-4-6-15(12)17/h3-10H,2,11H2,1H3,(H2,18,19)
InChIKeySXGFIQATFOVRBQ-UHFFFAOYSA-N
XLogP4.73
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776508
(2-bromophenyl)methyl N'-aminocarbamimidothioate
CID 77060781
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775867
(Z)-4-(4-ethoxyphenyl)imino-3-methylpent-2-en-2-amine
CID 6809323
4-(4-ethoxyphenyl)imino-3-methylpent-2-en-2-amine
CID 3849163
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-[4-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 56836305
benzyl N'-phenylcarbamimidothioate
CID 8774856
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
(2-bromophenyl)methyl carbamimidothioate
CID 8830113

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate?
The IUPAC name of (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate (CID 8775307) is (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate.
What is the SMILES notation for (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate?
The canonical SMILES for (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate is CCOc1ccc(/N=C(\N)SCc2ccccc2Br)cc1.
What is the InChIKey of (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate?
The InChIKey is SXGFIQATFOVRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-2-20-14-9-7-13(8-10-14)19-16(18)21-11-12-5-3-4-6-15(12)17/h3-10H,2,11H2,1H3,(H2,18,19).
What are the key properties of (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate?
(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate has a molecular weight of 365.30 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate is sourced from PubChem (CID 8775307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).