[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone

C15H12N2OS — CID 174433842

IUPAC[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone
SMILESNCc1ccc(C(=O)c2ccccc2)c(N=C=S)c1
InChIInChI=1S/C15H12N2OS/c16-9-11-6-7-13(14(8-11)17-10-19)15(18)12-4-2-1-3-5-12/h1-8H,9,16H2
InChIKeyGEBCOSYFPDANPE-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.11
Rot. Bonds4

About [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone

[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone (PubChem CID 174433842) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone
PubChem CID174433842
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone
SMILESNCc1ccc(C(=O)c2ccccc2)c(N=C=S)c1
InChIInChI=1S/C15H12N2OS/c16-9-11-6-7-13(14(8-11)17-10-19)15(18)12-4-2-1-3-5-12/h1-8H,9,16H2
InChIKeyGEBCOSYFPDANPE-UHFFFAOYSA-N
XLogP3.11
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-isothiocyanato-4-methylphenyl)-phenylmethanone
CID 18975079
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
(4-benzyl-2-hydroxyphenyl)-phenylmethanone
CID 135369978
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
[4-[4-(aminomethyl)phenyl]sulfanylphenyl]-phenylmethanone
CID 150446587
4-isothiocyanatonaphthalene-1-carboxylic acid
CID 11694298
2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid
CID 175032473
4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
2-(3-benzoyl-4-cyanophenyl)acetic acid
CID 91883994
[2-hydroxy-4-(2-hydroxypropyl)phenyl]-phenylmethanone
CID 70252178
[2,4-bis(bromomethyl)phenyl]-phenylmethanone
CID 171474668
[4-(aminomethyl)thiophen-2-yl]-phenylmethanone
CID 12574077

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone?
The IUPAC name of [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone (CID 174433842) is [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone.
What is the SMILES notation for [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone?
The canonical SMILES for [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone is NCc1ccc(C(=O)c2ccccc2)c(N=C=S)c1.
What is the InChIKey of [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone?
The InChIKey is GEBCOSYFPDANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c16-9-11-6-7-13(14(8-11)17-10-19)15(18)12-4-2-1-3-5-12/h1-8H,9,16H2.
What are the key properties of [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone?
[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone has a molecular weight of 268.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone is sourced from PubChem (CID 174433842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).