(3-bromophenyl)-(furan-3-yl)methanamine;methanethione

C12H12BrNOS — CID 143594440

IUPAC(3-bromophenyl)-(furan-3-yl)methanamine;methanethione
SMILESC=S.NC(c1ccoc1)c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO.CH2S/c12-10-3-1-2-8(6-10)11(13)9-4-5-14-7-9;1-2/h1-7,11H,13H2;1H2
InChIKeyIMVYTRNQJDKGKR-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.71
Rot. Bonds2

About (3-bromophenyl)-(furan-3-yl)methanamine;methanethione

(3-bromophenyl)-(furan-3-yl)methanamine;methanethione (PubChem CID 143594440) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is (3-bromophenyl)-(furan-3-yl)methanamine;methanethione.

Molecular Properties

Compound Name(3-bromophenyl)-(furan-3-yl)methanamine;methanethione
PubChem CID143594440
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name(3-bromophenyl)-(furan-3-yl)methanamine;methanethione
SMILESC=S.NC(c1ccoc1)c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO.CH2S/c12-10-3-1-2-8(6-10)11(13)9-4-5-14-7-9;1-2/h1-7,11H,13H2;1H2
InChIKeyIMVYTRNQJDKGKR-UHFFFAOYSA-N
XLogP3.71
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-1-(furan-3-yl)-N-methylmethanamine
CID 63948375
(3,4-dimethylphenyl)-(furan-3-yl)methanamine
CID 43464604
2-(3-bromophenyl)sulfanyl-1-(furan-3-yl)ethanamine
CID 66160002
3-[(3-bromophenyl)-(furan-3-yl)methyl]iminopropanethial
CID 59682993
(3,5-dichlorophenyl)-(furan-3-yl)methanamine
CID 115855603
(3-bromophenyl)-(3-methoxyphenyl)methanamine
CID 59671726
(S)-(3-bromophenyl)-thiophen-3-ylmethanamine
CID 171199224
[2-(3-bromophenyl)-1-(furan-3-yl)ethyl]hydrazine
CID 105202855
(R)-(3-bromophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171218747
amino-(3-bromophenyl)methanethiol
CID 116939544
[2-(3-bromophenyl)sulfanyl-1-(furan-3-yl)ethyl]hydrazine
CID 105238462
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(furan-3-yl)methanamine;methanethione?
The IUPAC name of (3-bromophenyl)-(furan-3-yl)methanamine;methanethione (CID 143594440) is (3-bromophenyl)-(furan-3-yl)methanamine;methanethione.
What is the SMILES notation for (3-bromophenyl)-(furan-3-yl)methanamine;methanethione?
The canonical SMILES for (3-bromophenyl)-(furan-3-yl)methanamine;methanethione is C=S.NC(c1ccoc1)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(furan-3-yl)methanamine;methanethione?
The InChIKey is IMVYTRNQJDKGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO.CH2S/c12-10-3-1-2-8(6-10)11(13)9-4-5-14-7-9;1-2/h1-7,11H,13H2;1H2.
What are the key properties of (3-bromophenyl)-(furan-3-yl)methanamine;methanethione?
(3-bromophenyl)-(furan-3-yl)methanamine;methanethione has a molecular weight of 298.21 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(furan-3-yl)methanamine;methanethione is sourced from PubChem (CID 143594440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).