(2,6-difluorophenyl)methylthiourea;hydrobromide

C8H9BrF2N2S — CID 173140070

IUPAC(2,6-difluorophenyl)methylthiourea;hydrobromide
SMILESBr.NC(=S)NCc1c(F)cccc1F
InChIInChI=1S/C8H8F2N2S.BrH/c9-6-2-1-3-7(10)5(6)4-12-8(11)13;/h1-3H,4H2,(H3,11,12,13);1H
InChIKeyOGDYTLVGGYELRK-UHFFFAOYSA-N
MW283.14 g/mol
LogP1.88
Rot. Bonds2

About (2,6-difluorophenyl)methylthiourea;hydrobromide

(2,6-difluorophenyl)methylthiourea;hydrobromide (PubChem CID 173140070) has the molecular formula C8H9BrF2N2S and a molecular weight of 283.14 g/mol. Its IUPAC name is (2,6-difluorophenyl)methylthiourea;hydrobromide.

Molecular Properties

Compound Name(2,6-difluorophenyl)methylthiourea;hydrobromide
PubChem CID173140070
Molecular FormulaC8H9BrF2N2S
Molecular Weight283.14 g/mol
Exact Mass281.96
IUPAC Name(2,6-difluorophenyl)methylthiourea;hydrobromide
SMILESBr.NC(=S)NCc1c(F)cccc1F
InChIInChI=1S/C8H8F2N2S.BrH/c9-6-2-1-3-7(10)5(6)4-12-8(11)13;/h1-3H,4H2,(H3,11,12,13);1H
InChIKeyOGDYTLVGGYELRK-UHFFFAOYSA-N
XLogP1.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide
CID 173150853
2-amino-N-[(2,6-difluorophenyl)methyl]acetamide;hydrochloride
CID 130684116
N-[(2,6-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 146597480
N-[(2,6-difluorophenyl)methyl]benzamide
CID 68650306
N-chloro-1-(2,6-difluorophenyl)methanamine
CID 126658076
(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
N-[(2,6-difluorophenyl)methyl]-2-isocyanoacetamide
CID 164823078
sodium;benzylthiourea;hydride
CID 173079334
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 114930224
N-[(2,6-difluorophenyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 110838402
3-[(2,6-difluorophenyl)methylamino]-3-methylbutanamide
CID 104580524
1-[2-[(2,6-difluorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 16909292

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methylthiourea;hydrobromide?
The IUPAC name of (2,6-difluorophenyl)methylthiourea;hydrobromide (CID 173140070) is (2,6-difluorophenyl)methylthiourea;hydrobromide.
What is the SMILES notation for (2,6-difluorophenyl)methylthiourea;hydrobromide?
The canonical SMILES for (2,6-difluorophenyl)methylthiourea;hydrobromide is Br.NC(=S)NCc1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)methylthiourea;hydrobromide?
The InChIKey is OGDYTLVGGYELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S.BrH/c9-6-2-1-3-7(10)5(6)4-12-8(11)13;/h1-3H,4H2,(H3,11,12,13);1H.
What are the key properties of (2,6-difluorophenyl)methylthiourea;hydrobromide?
(2,6-difluorophenyl)methylthiourea;hydrobromide has a molecular weight of 283.14 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methylthiourea;hydrobromide is sourced from PubChem (CID 173140070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).